1.0 2016-09-30 22:42:54 UTC 2020-04-22 15:07:14 UTC BMDB0001240 BMDB01240 Pseudooxynicotine 4-(Methylamino)-1-(3-pyridinyl)-1-butanone 4-(Methylamino)-1-(3-pyridyl)-1-butanone 4-(Methylamino)-1-(pyridin-3-yl)butan-1-one C10H14N2O 178.231 178.11061308 4-(methylamino)-1-(pyridin-3-yl)butan-1-one pseudooxynicotine 2055-23-4 CNCCCC(=O)C1=CC=CN=C1 InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3 SGDIDUFQYHRMPR-UHFFFAOYSA-N belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aryl alkyl ketones Azacyclic compounds Dialkylamines Gamma-amino ketones Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Pyridines and derivatives Amine Aromatic heteromonocyclic compound Aryl alkyl ketone Azacycle Gamma-aminoketone Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Pyridine Secondary aliphatic amine Secondary amine Aromatic heteromonocyclic compounds aminoacylpyridine pyridine alkaloid Solid logp 0.36 ALOGPS logs -1.39 ALOGPS logp 0.35 ChemAxon pka_strongest_acidic 15.84 ChemAxon pka_strongest_basic 10.28 ChemAxon iupac 4-(methylamino)-1-(pyridin-3-yl)butan-1-one ChemAxon average_mass 178.231 ChemAxon mono_mass 178.11061308 ChemAxon smiles CNCCCC(=O)C1=CC=CN=C1 ChemAxon formula C10H14N2O ChemAxon inchi InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3 ChemAxon inchikey SGDIDUFQYHRMPR-UHFFFAOYSA-N ChemAxon polar_surface_area 41.99 ChemAxon refractivity 51.89 ChemAxon polarizability 20.2 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 16657 Specdb::CMs 157115 Specdb::MsIr 1147 Specdb::MsIr 1148 Specdb::MsIr 1149 Specdb::MsMs 302806 Specdb::MsMs 302807 Specdb::MsMs 302808 Specdb::MsMs 345613 Specdb::MsMs 345614 Specdb::MsMs 345615 Specdb::MsMs 2450410 Specdb::MsMs 2450411 Specdb::MsMs 2450412 Specdb::MsMs 2488203 Specdb::MsMs 2488204 Specdb::MsMs 2488205 C20361 FDB022506 421 37753 434 CPD-14092 6100 Kisaki, Takuro; Maeda, Susumu; Sasaki, So; Mikami, Yoichi; Uchida, Setsuko. Pseudooxynicotine. Jpn. Kokai Tokkyo Koho (1977), 6 pp.