1.0 2010-04-08 22:09:41 UTC 2019-11-26 03:05:01 UTC FDB011506 Sinapoylputrescine Alkaloid from Ananas comosus (pineapple). Sinapoylputrescine is found in fruits. N-(3,4-Dihydroxy-5-methoxycinnamoyl)-1,4-butanediamine Sinapoylputrescine C15H22N2O4 294.3462 294.157957202 (2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide (2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide 70185-57-8 COC1=CC(\C=C/C(=O)NCCCCN)=CC(OC)=C1O InChI=1S/C15H22N2O4/c1-20-12-9-11(10-13(21-2)15(12)19)5-6-14(18)17-8-4-3-7-16/h5-6,9-10,19H,3-4,7-8,16H2,1-2H3,(H,17,18)/b6-5- ZYERUQAOCQZPJW-WAYWQWQTSA-N belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Hydroxycinnamic acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic homomonocyclic compounds Alkyl aryl ethers Amino acids and derivatives Anisoles Carbonyl compounds Cinnamic acid amides Dimethoxybenzenes Hydrocarbon derivatives Methoxyphenols Monoalkylamines Organic oxides Organopnictogen compounds Phenoxy compounds Secondary carboxylic acid amides Styrenes Alkyl aryl ether Amine Amino acid or derivatives Anisole Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboxylic acid derivative Cinnamic acid amide Dimethoxybenzene Ether Hydrocarbon derivative Hydroxycinnamic acid or derivatives M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenol ether Phenoxy compound Primary aliphatic amine Primary amine Secondary carboxylic acid amide Styrene logp 0.95 ALOGPS logs -3.05 ALOGPS solubility 2.62e-01 g/l ALOGPS logp -0.12 ChemAxon pka_strongest_acidic 9.21 ChemAxon pka_strongest_basic 10 ChemAxon iupac (2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide ChemAxon average_mass 294.3462 ChemAxon mono_mass 294.157957202 ChemAxon smiles COC1=CC(\C=C/C(=O)NCCCCN)=CC(OC)=C1O ChemAxon formula C15H22N2O4 ChemAxon inchi InChI=1S/C15H22N2O4/c1-20-12-9-11(10-13(21-2)15(12)19)5-6-14(18)17-8-4-3-7-16/h5-6,9-10,19H,3-4,7-8,16H2,1-2H3,(H,17,18)/b6-5- ChemAxon inchikey ZYERUQAOCQZPJW-WAYWQWQTSA-N ChemAxon polar_surface_area 93.81 ChemAxon refractivity 82.15 ChemAxon polarizability 32.44 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15940 Specdb::CMs 43308 Specdb::CMs 131540 Specdb::CMs 139274 Specdb::MsMs 109890 Specdb::MsMs 109891 Specdb::MsMs 109892 Specdb::MsMs 177435 Specdb::MsMs 177436 Specdb::MsMs 177437 Specdb::MsMs 2782405 Specdb::MsMs 2782406 Specdb::MsMs 2782407 Specdb::MsMs 2925991 Specdb::MsMs 2925992 Specdb::MsMs 2925993 Specdb::NmrOneD 120058 Specdb::NmrOneD 120059 Specdb::NmrOneD 120060 Specdb::NmrOneD 120061 Specdb::NmrOneD 120062 Specdb::NmrOneD 120063 Specdb::NmrOneD 120064 Specdb::NmrOneD 120065 Specdb::NmrOneD 120066 Specdb::NmrOneD 120067 Specdb::NmrOneD 120068 Specdb::NmrOneD 120069 Specdb::NmrOneD 120070 Specdb::NmrOneD 120071 Specdb::NmrOneD 120072 Specdb::NmrOneD 120073 Specdb::NmrOneD 120074 Specdb::NmrOneD 120075 Specdb::NmrOneD 120076 Specdb::NmrOneD 120077 HMDB33464 #<Reference:0x000055ce335a3500> Fruits Unknown generic