165055 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 35 8 8 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 5 29 10 15 13 16 6 11 12 6 7 17 18 19 8 9 10 20 14 21 13 22 23 24 25 26 27 14 28 30 31 32 33 34 35 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 1 1 1 1 1 1 1 1 1 1 5 1 6 7 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 35 3.732 2.866 4.5981 5.4641 4.5981 5.4641 4.5981 3.732 5.4641 3.732 6.3301 4.5981 4.5981 5.4641 2 5.4641 4.5981 5.6762 6.0747 3.1951 6.001 6.6401 6.8671 6.0201 4.9081 4.0611 4.2881 6.001 3.732 2.31 1.4631 1.69 5.1541 6.001 5.7741 1.75 -1.75 -2.75 2.75 1.25 1.75 0.25 -0.25 -0.25 -1.25 3.25 3.25 -1.75 -1.25 -1.25 -3.25 1.87 1.1674 1.8577 0.06 0.06 2.7131 3.56 3.7869 3.7869 3.56 2.7131 -1.56 2.37 -0.7131 -0.94 -1.7869 -3.7869 -3.56 -2.7131 3 8 8 8 8 8 8 5 7 7 8 9 10 13 1 8 9 10 14 13 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 199 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00000800000C14E198063206830006008002204200000208002020000888000E88880F362284B11B84702224C0111AB807D0F0BE0E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H19NO3/c1-13(2)8-10(14)9-5-6-11(15-3)12(7-9)16-4/h5-7,10,14H,8H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YAIPYAQVBZPSSC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.13649347 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H19NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CC(C1=CC(=C(C=C1)OC)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)CC(C1=CC(=C(C=C1)OC)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.13649347 16 1 0 1 0 0 0 0 1 -1