29982893 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 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 4 3 12 18 4 6 14 5 7 8 15 16 17 10 19 11 20 10 11 13 21 22 23 24 25 26 27 28 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 3 2 6 4 14 2 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 2.866 4.5981 3.732 2 2.866 3.732 2 4.5981 2.866 4.269 4.2881 5.135 4.9081 3.1951 4.269 1.4631 4.269 1.4631 4.9081 5.135 4.2881 2.246 2.866 3.486 1.5 2.5 1.5 1 0 1 -0.5 -0.5 -2 -1.5 -1.5 3 -3 1.81 0.4631 0.69 1.5369 2.81 -0.19 -0.19 -1.81 -1.81 2.4631 3.31 3.5369 -3 -3.62 -3 5 8 8 8 8 8 8 3 5 5 7 8 9 9 2 7 8 10 11 10 11 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.356 Cactvs xemistry.com 2010.05.05 171 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.356 Cactvs xemistry.com 2010.05.05 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.356 Cactvs xemistry.com 2010.05.05 1 Count Rotatable Bond 5 E_NROTBONDS 3.356 Cactvs xemistry.com 2010.05.05 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.356 Cactvs xemistry.com 2010.05.05 00000371C0722000000000000000000000000000000000000000300000000000000000010000001E00100000000C2CC19804320082C000008802A05200000200002400000888818800C80820328095318421002090000889871888C08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.0.0 LexiChem openeye.com 2010.05.05 (2S)-2-(methylamino)-1-(p-tolyl)propan-1-one IUPAC Name CAS-like Style 1 2.0.0 LexiChem openeye.com 2010.05.05 (2S)-2-(methylamino)-1-(4-methylphenyl)-1-propanone IUPAC Name Preferred 1 2.0.0 LexiChem openeye.com 2010.05.05 (2S)-2-(methylamino)-1-(4-methylphenyl)propan-1-one IUPAC Name Systematic 1 2.0.0 LexiChem openeye.com 2010.05.05 (2S)-2-(methylamino)-1-(4-methylphenyl)propan-1-one IUPAC Name Traditional 1 2.0.0 LexiChem openeye.com 2010.05.05 (2S)-2-(methylamino)-1-(p-tolyl)propan-1-one InChI Standard 1 1.0.3 InChI nist.gov 2010.05.05 InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3/t9-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2010.05.05 YELGFTGWJGBAQU-VIFPVBQESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2010.05.05 2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 177.115364 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 C11H15NO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 177.2429 SMILES Canonical 1 1.7.2 OEChem openeye.com 2010.05.05 CC1=CC=C(C=C1)C(=O)C(C)NC SMILES Isomeric 1 1.7.2 OEChem openeye.com 2010.05.05 CC1=CC=C(C=C1)C(=O)[C@H](C)NC Topological Polar Surface Area 7 E_TPSA 3.356 Cactvs xemistry.com 2010.05.05 29.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 177.115364 13 1 1 0 0 0 0 0 1 7