444 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 32 33 34 17 8 7 6 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 14 10 4 5 17 6 7 8 9 10 18 19 20 21 22 23 24 25 26 27 28 29 30 11 12 13 14 31 15 32 16 16 33 34 1 2 1 1 1 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 5 3 9 10 18 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 32 33 34 2 2.866 4.5981 5.4641 4.5981 6.3301 4.9641 5.9641 5.4641 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 4.0611 5.135 6.6401 6.8671 6.0201 5.501 4.6541 4.4272 5.4272 6.2741 6.501 5.1541 6.001 5.7741 2.3291 5.135 5.135 3.732 -2.933 0.567 1.567 2.067 0.567 2.567 2.933 1.201 0.067 0.067 -0.933 -1.433 -1.433 -2.433 -2.433 -2.933 1.877 0.877 2.03 2.877 3.1039 3.243 3.47 2.623 0.891 0.664 1.511 -0.4699 -0.243 0.6039 -1.123 -1.123 -2.743 -3.553 3 8 8 8 8 8 8 5 11 11 12 13 14 15 9 12 13 14 15 16 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 247 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0722000040000000000000000000000000000000000300000000000000000010000001E02100000000CAEC19824320082C000008802A05200000200002405000888818802C80820328197318421002090008889871888808E00000020000000000000004000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(tert-butylamino)-1-(3-chlorophenyl)-1-propanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SNPPWIUOZRMYNY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 239.107692 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C13H18ClNO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 239.74112 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 29.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 239.107692 16 1 0 1 0 0 0 0 1 2