38240 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 6 7 7 8 8 9 9 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 13 10 15 11 16 12 25 26 6 7 8 12 17 18 11 19 10 20 10 11 21 22 14 23 24 27 28 29 30 31 32 33 34 35 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 34 35 4.5981 2.866 6.3301 3.732 4.5981 4.5981 5.4641 3.732 4.5981 3.732 5.4641 3.732 5.4641 5.4641 2 7.1962 4.8101 5.2087 6.001 3.1951 3.52 3.1215 5.6762 6.0747 3.1951 4.269 6.0841 5.4641 4.8441 1.69 1.4631 2.31 6.8862 7.7331 7.5062 2.155 1.155 1.155 -3.345 -0.845 -1.845 -0.345 -0.345 1.155 0.655 0.655 -2.345 2.655 3.655 0.655 0.655 -2.4276 -1.7373 -0.655 -0.655 -1.7624 -2.4527 2.0724 2.7627 -3.655 -3.655 3.655 4.275 3.655 1.1919 0.345 0.1181 0.1181 0.345 1.1919 8 8 8 8 8 8 5 5 7 8 9 9 7 8 11 10 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 175 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00100000000C04E198063206804004008002204200000208002020000088800688880D272284B11B823822A5D0150AA80790F0BC0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxy-3,5-dimethoxy-phenyl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxy-3,5-dimethoxyphenyl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxy-3,5-dimethoxyphenyl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxy-3,5-dimethoxyphenyl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxy-3,5-dimethoxy-phenyl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxy-3,5-dimethoxy-phenyl)ethylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H19NO3/c1-4-16-12-10(14-2)7-9(5-6-13)8-11(12)15-3/h7-8H,4-6,13H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RHOGRSKNWDNCDN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 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 CCOC1=C(C=C(C=C1OC)CCN)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=C(C=C1OC)CCN)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.13649347 16 0 0 0 0 0 0 0 1 -1