76632 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 8 8 7 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 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 12 12 12 13 13 13 6 12 9 13 7 21 22 5 6 8 7 14 15 10 16 17 9 18 11 11 19 20 23 24 25 26 27 28 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 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 2.866 6.3301 5.4641 4.5981 4.5981 3.732 5.4641 5.4641 5.4641 3.732 4.5981 2 6.3301 4.386 3.9875 5.6762 6.0747 6.001 3.1951 4.5981 6.001 4.9272 1.69 1.4631 2.31 5.7101 6.3301 6.9501 0.095 -1.905 2.595 0.095 1.095 -0.405 1.595 -0.405 -1.405 -1.405 -1.905 -0.405 -2.905 1.6776 0.9873 1.0124 1.7027 -0.095 -1.715 -2.525 2.905 2.905 0.1319 -0.715 -0.9419 -2.905 -3.525 -2.905 8 8 8 8 8 8 4 4 6 8 9 10 6 8 10 9 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 141 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100000000C04C198063206804004008002204200000208002020000888800608880C262284B11B80302024D01108A807F0D0B00E01000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxyphenyl)ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxyphenyl)ethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxyphenyl)ethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxyphenyl)ethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxyphenyl)ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2,5-dimethoxyphenyl)ethylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H15NO2/c1-12-9-3-4-10(13-2)8(7-9)5-6-11/h3-4,7H,5-6,11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WNCUVUUEJZEATP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 181.110278721 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H15NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 181.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1)OC)CCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=C(C=C1)OC)CCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 181.110278721 13 0 0 0 0 0 0 0 1 1