192599 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 7 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 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 13 13 13 7 9 8 27 28 6 7 11 5 8 14 15 10 12 9 16 17 10 13 18 19 20 21 12 22 23 24 25 26 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 8 2 4 13 18 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 7.8133 2.5369 6.8671 4.269 5.135 7.8133 6.8671 3.403 8.3969 6.001 6.001 5.135 3.403 3.8705 4.6675 8.3507 7.5622 3.403 8.8578 8.8578 6.001 6.001 4.5981 4.023 3.403 2.783 2 2.5369 -0.4947 -0.69 0.81 -0.69 -0.19 1.1147 -0.19 -0.19 0.31 -0.69 1.31 0.81 0.81 -1.165 -1.165 1.424 1.6816 -0.81 -0.1047 0.7247 -1.31 1.93 1.12 0.81 1.43 0.81 -0.38 -1.31 8 8 8 8 8 3 8 3 3 5 5 7 8 11 7 11 10 12 10 2 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 172 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0722000000000000000000000000000000120000000300000000000000048010000001E00100000000C2CE198063206804004008002204200000208002020000888800608880C262284B11B823820A4D01108A80790D0F10E40000100000800008000020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3-dihydrobenzofuran-6-yl)propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3-dihydrobenzofuran-6-yl)-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3-dihydro-1-benzofuran-6-yl)propan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3-dihydro-1-benzofuran-6-yl)propan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3-dihydro-1-benzofuran-6-yl)propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-coumaran-6-yl-1-methyl-ethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H15NO/c1-8(12)6-9-2-3-10-4-5-13-11(10)7-9/h2-3,7-8H,4-6,12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VRNGXHJGMCJRSQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.115364102 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H15NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC2=C(CCO2)C=C1)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC2=C(CCO2)C=C1)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 177.115364102 13 1 0 1 0 0 0 0 1 -1