458522 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 29 30 31 8 7 6 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 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 5 3 4 17 5 6 15 7 8 16 9 18 19 20 21 22 23 24 25 26 10 11 12 27 13 28 14 29 14 30 31 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 3 2 5 6 15 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 29 30 31 2 3.732 3.732 4.5981 2.866 4.5981 4.5981 5.4641 2.866 2 3.732 2 3.732 2.866 4.269 4.5981 3.1951 4.2881 5.135 4.9081 5.2181 4.5981 3.9781 5.1541 6.001 5.7741 1.4631 4.269 1.4631 4.269 2.866 0.5 1.5 0.5 2 0 0 3 1.5 -1 -1.5 -1.5 -2.5 -2.5 -3 0.81 1.38 1.81 -0.5369 -0.31 0.5369 3 3.62 3 0.9631 1.19 2.0369 -1.19 -1.19 -2.81 -2.81 -3.62 3 8 8 8 8 8 8 3 9 9 10 11 12 13 6 10 11 12 13 14 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 183 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0722000000000000000000000000000000000000000300000000000000000010000001E00100000000C2CC19804320082C000008802A05200000200002400000888818800C80820328095318421002090008889871888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(isopropylamino)-1-phenyl-propan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-phenyl-2-(propan-2-ylamino)-1-propanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-phenyl-2-(propan-2-ylamino)propan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-phenyl-2-(propan-2-ylamino)propan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-phenyl-2-(propan-2-ylamino)propan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(isopropylamino)-1-phenyl-propan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H17NO/c1-9(2)13-10(3)12(14)11-7-5-4-6-8-11/h4-10,13H,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LWRDNIQTNMVTBK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.131014166 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H17NO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NC(C)C(=O)C1=CC=CC=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)NC(C)C(=O)C1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 29.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.131014166 14 1 0 1 0 0 0 0 1 -1