1.0 2011-09-21 01:46:49 UTC 2015-07-21 06:59:34 UTC FDB028888 Kynuramine Kynuramines are endogenously occurring diamines derived from tryptophan. [HMDB] 3-amino-1-(2-aminophenyl)-1-Propanone Diaminopropiophenone C9H12N2O 164.2044 164.094963016 3-amino-1-(2-aminophenyl)propan-1-one 3-amino-1-(2-aminophenyl)propan-1-one 363-36-0 NCCC(=O)C1=C(N)C=CC=C1 InChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2 QLPVTIQQFGWSQQ-UHFFFAOYSA-N belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Alkyl-phenylketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aromatic homomonocyclic compounds Aniline and substituted anilines Aryl alkyl ketones Benzoyl derivatives Beta-amino ketones Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Vinylogous amides Alkyl-phenylketone Amine Aniline or substituted anilines Aromatic homomonocyclic compound Aryl alkyl ketone Benzenoid Benzoyl Beta-aminoketone Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organonitrogen compound Organopnictogen compound Primary aliphatic amine Primary amine Vinylogous amide aromatic ketone primary amino compound substituted aniline Solid logp -0.00 ALOGPS logs -1.76 ALOGPS solubility 2.84e+00 g/l ALOGPS logp 0.66 ChemAxon pka_strongest_acidic 15.94 ChemAxon pka_strongest_basic 9.51 ChemAxon iupac 3-amino-1-(2-aminophenyl)propan-1-one ChemAxon average_mass 164.2044 ChemAxon mono_mass 164.094963016 ChemAxon smiles NCCC(=O)C1=C(N)C=CC=C1 ChemAxon formula C9H12N2O ChemAxon inchi InChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2 ChemAxon inchikey QLPVTIQQFGWSQQ-UHFFFAOYSA-N ChemAxon polar_surface_area 69.11 ChemAxon refractivity 49.22 ChemAxon polarizability 17.77 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21717 Specdb::CMs 154857 Specdb::MsIr 2726 Specdb::MsIr 2727 Specdb::MsIr 2728 Specdb::MsMs 314287 Specdb::MsMs 314288 Specdb::MsMs 314289 Specdb::MsMs 360016 Specdb::MsMs 360017 Specdb::MsMs 360018 Specdb::MsMs 2695443 Specdb::MsMs 2695444 Specdb::MsMs 2695445 Specdb::MsMs 2986768 Specdb::MsMs 2986769 Specdb::MsMs 2986770 Specdb::NmrOneD 151590 Specdb::NmrOneD 151591 Specdb::NmrOneD 151592 Specdb::NmrOneD 151593 Specdb::NmrOneD 151594 Specdb::NmrOneD 151595 Specdb::NmrOneD 151596 Specdb::NmrOneD 151597 Specdb::NmrOneD 151598 Specdb::NmrOneD 151599 Specdb::NmrOneD 151600 Specdb::NmrOneD 151601 Specdb::NmrOneD 151602 Specdb::NmrOneD 151603 Specdb::NmrOneD 151604 Specdb::NmrOneD 151605 Specdb::NmrOneD 151606 Specdb::NmrOneD 151607 Specdb::NmrOneD 151608 Specdb::NmrOneD 151609 HMDB12246 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823