71872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 4 3 7 8 4 5 14 6 15 16 17 9 10 18 19 20 21 22 23 11 24 12 25 13 26 13 27 28 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 3 2 4 5 14 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 2 3.732 3.732 2.866 4.5981 2.866 4.5981 2.866 2 3.732 2 3.732 2.866 4.269 4.2881 5.135 4.9081 4.9081 5.135 4.2881 3.176 2.3291 2.556 1.4631 4.269 1.4631 4.269 2.866 1 2 1 0.5 0.5 -0.5 2.5 2.5 -1 -1 -2 -2 -2.5 1.31 -0.0369 0.19 1.0369 1.9631 2.81 3.0369 3.0369 2.81 1.9631 -0.69 -0.69 -2.31 -2.31 -3.12 3 8 8 8 8 8 8 3 6 6 9 10 11 12 5 9 10 11 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 171 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0722000000000000000000000000000000000000000300000000000000000010000001E00000000000C2CC198043200830000008802A05200000200002400000888018800C80820328095318421002080000889871888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethylamino)-1-phenyl-propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethylamino)-1-phenyl-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethylamino)-1-phenylpropan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethylamino)-1-phenylpropan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethylamino)-1-phenyl-propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(dimethylamino)-1-phenyl-propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H15NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KBHMHROOFHVLBA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.115364102 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H15NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)C1=CC=CC=C1)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)C1=CC=CC=C1)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.115364102 13 1 0 1 0 0 0 0 1 -1