Record Information
Version1.0
Creation date2010-04-08 22:13:55 UTC
Update date2019-11-26 03:16:38 UTC
Primary IDFDB018761
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3-Aminopropoxy)guanidine
Description(3-Aminopropoxy)guanidine belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5 (3-Aminopropoxy)guanidine has been detected, but not quantified in, pulses. This could make (3-aminopropoxy)guanidine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3-Aminopropoxy)guanidine.
CAS Number97091-01-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility3.57 g/LALOGPS
logP-1.5ALOGPS
logP-1.5ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)10.57ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.15 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.41 m³·mol⁻¹ChemAxon
Polarizability14.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H12N4O
IUPAC name1-(3-aminopropoxy)guanidine
InChI IdentifierInChI=1S/C4H12N4O/c5-2-1-3-9-8-4(6)7/h1-3,5H2,(H4,6,7,8)
InChI KeyJGMONYLSKFKAJN-UHFFFAOYSA-N
Isomeric SMILESNCCCONC(N)=N
Average Molecular Weight132.1643
Monoisotopic Molecular Weight132.101111026
Classification
Description Belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassGuanidines
Direct ParentGuanidines
Alternative Parents
Substituents
  • Guanidine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(3-Aminopropoxy)guanidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0536-9000000000-beb3ed3382c4fb6e3a3eSpectrum
Predicted GC-MS(3-Aminopropoxy)guanidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0apl-9700000000-acd93a45b4db2a5a39cc2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9100000000-42630d9ad8c96d6438392015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-75d0428df48af006a1a22015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-9500000000-f6aa7b027a1fcc1e3fa52015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-b4423f029e42ad0e8f2d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b91504b0a5a6ab0122d52015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1900000000-2af1f0cde86d66b9d7d12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adl-9000000000-17e9188ed13cbf2924792021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-bad65105eee5eb27af692021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-5900000000-89ddb9c8584316de71be2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9300000000-65fd0b1433ca14d6e9ed2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-1c8520c5f7efb1187e432021-09-24View Spectrum
NMRNot Available
ChemSpider ID112164
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID126170
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39228
CRC / DFC (Dictionary of Food Compounds) IDLMP82-R:LMP82-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference