3047299 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 9 3 4 16 5 6 7 8 9 17 18 19 20 21 22 23 24 25 26 27 28 29 10 11 12 13 30 14 31 15 32 15 33 34 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 1 4 2 8 9 17 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 3.732 4.5981 3.732 5.4641 4.0981 5.0981 4.5981 2.866 2.866 2 3.732 2 3.732 2.866 3.1951 4.269 5.7741 6.001 5.1541 4.635 3.7881 3.5611 4.5611 5.4081 5.635 4.2881 5.135 4.9081 1.4631 4.269 1.4631 4.269 2.866 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 -2.743 -3.553 3 8 8 8 8 8 8 4 10 10 11 12 13 14 8 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 211 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0722000000000000000000000000000000000000000300000000000000000010000001E00100000000CACC19804320082C000008802A05200000200002400000888818800C80820328095318421002090008889871888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(tert-butylamino)-1-phenyl-propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(tert-butylamino)-1-phenyl-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(<I>tert</I>-butylamino)-1-phenylpropan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(tert-butylamino)-1-phenylpropan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(tert-butylamino)-1-phenyl-propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(tert-butylamino)-1-phenyl-propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H19NO/c1-10(14-13(2,3)4)12(15)11-8-6-5-7-9-11/h5-10,14H,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JQNSRSIGKZYQAA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 205.146664230 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H19NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 205.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)C1=CC=CC=C1)NC(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)C1=CC=CC=C1)NC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 205.146664230 15 1 0 1 0 0 0 0 1 -1