1.0 2016-10-03 18:34:30 UTC 2020-04-22 15:49:08 UTC BMDB0012224 BMDB12224 Emopamil 2-Isopropyl-5(methylphen-ethylamino)-2-phenylvaleronitrile hydrochloride Emopamil, (+)-isomer Emopamil, (+-)-isomer Emopamil, (-)-isomer Levemopamil (+-)Emopamil 2-Isopropyl-5-(methylphenethylamino)-2-phenylvaleronitrile C23H30N2 334.4977 334.24089897 5-[methyl(2-phenylethyl)amino]-2-phenyl-2-(propan-2-yl)pentanenitrile emopamil 78370-13-5 CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C1=CC=CC=C1 InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3 DWAWDSVKAUWFHC-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. Organic compounds Benzenoids Benzene and substituted derivatives Phenylbutylamines Phenylbutylamines Aralkylamines Hydrocarbon derivatives Nitriles Organopnictogen compounds Phenethylamines Phenylpropanes Trialkylamines Amine Aralkylamine Aromatic homomonocyclic compound Carbonitrile Hydrocarbon derivative Nitrile Organic nitrogen compound Organonitrogen compound Organopnictogen compound Phenethylamine Phenylbutylamine Phenylpropane Tertiary aliphatic amine Tertiary amine Aromatic homomonocyclic compounds benzenes organic amino compound Solid logp 5.41 ALOGPS logs -4.91 ALOGPS logp 5.67 ChemAxon pka_strongest_basic 9.76 ChemAxon iupac 5-[methyl(2-phenylethyl)amino]-2-phenyl-2-(propan-2-yl)pentanenitrile ChemAxon average_mass 334.4977 ChemAxon mono_mass 334.24089897 ChemAxon smiles CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C1=CC=CC=C1 ChemAxon formula C23H30N2 ChemAxon inchi InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3 ChemAxon inchikey DWAWDSVKAUWFHC-UHFFFAOYSA-N ChemAxon polar_surface_area 27.03 ChemAxon refractivity 106.8 ChemAxon polarizability 40.65 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 11916 Specdb::CMs 122454 Specdb::CMs 137726 Specdb::CMs 145460 Specdb::MsMs 292243 Specdb::MsMs 292244 Specdb::MsMs 292245 Specdb::MsMs 332389 Specdb::MsMs 332390 Specdb::MsMs 332391 Specdb::MsMs 2687684 Specdb::MsMs 2687685 Specdb::MsMs 2687686 Specdb::MsMs 2993819 Specdb::MsMs 2993820 Specdb::MsMs 2993821 FDB028868 C13766 64360 71225 388533 CPD-4543 Emopamil BMDBP01333 EBP cholestenol delta-isomerase Q3ZBT8 EBP Enzyme