208943 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 17 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 10 33 4 9 18 5 6 7 8 16 17 19 20 21 22 23 24 11 12 10 25 26 27 28 13 29 14 30 15 31 15 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 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 2.866 5.4641 4.5981 3.732 2.866 3.232 4.232 2.866 4.5981 5.4641 2 3.732 2 3.732 2.866 2.654 2.2554 5.135 3.769 2.922 2.6951 3.6951 4.542 4.769 4.386 3.9875 5.6762 6.0747 1.4631 4.269 1.4631 4.269 6.001 -3.905 3.595 1.095 0.595 0.095 1.461 -0.271 -0.905 2.095 2.595 -1.405 -1.405 -2.405 -2.405 -2.905 0.6776 -0.0127 0.785 1.771 1.998 1.151 -0.581 -0.808 0.039 2.6776 1.9873 2.0124 2.7027 -1.095 -1.095 -2.715 -2.715 3.905 8 8 8 8 8 8 8 8 11 12 13 14 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 2021.10.14 177 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0722000040000000000000000000000000000000000300000000000000000010000001E02100800000C8AE19826320082C002008002204200000200002005000888800802880A30228193118420002090009888071080C00E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-chlorophenyl)-1,1-dimethyl-ethyl]amino]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[1-(4-chlorophenyl)-2-methyl-propan-2-yl]amino]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-chlorophenyl)-1,1-dimethyl-ethyl]amino]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H18ClNO/c1-12(2,14-7-8-15)9-10-3-5-11(13)6-4-10/h3-6,14-15H,7-9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DDKKBTHTVWQJQX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.1076919 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H18ClNO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.73 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CC1=CC=C(C=C1)Cl)NCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CC1=CC=C(C=C1)Cl)NCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 32.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.1076919 15 0 0 0 0 0 0 0 1 1