192601 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 7 8 9 10 10 11 11 12 13 13 13 8 10 7 27 28 6 8 9 5 7 14 15 9 11 10 16 17 13 18 12 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 7 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 3.403 6.8671 6.001 8.3969 5.135 6.001 3.403 4.6675 3.8705 8.3507 7.5622 3.403 6.001 8.8578 8.8578 4.5981 6.001 2.783 3.403 4.023 2 2.5369 -1.1147 0.69 0.19 0.69 0.19 0.4947 0.19 -0.81 0.69 -0.31 -0.81 -1.31 -0.81 1.165 1.165 0.804 1.0616 0.81 1.31 -0.7247 0.1047 -1.12 -1.93 -0.81 -1.43 -0.81 0.38 1.31 8 8 8 8 3 8 8 3 3 5 5 7 8 11 8 9 9 11 2 12 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 00000371C0722000000000000000000000000000000120000000300000000000000048010000001E00100000000C2CE198063206804004008002204200000208002020000888800608880C262284B11B823820A4D01108A80790C0F00E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3-dihydrobenzofuran-5-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-5-yl)-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2,3-dihydro-1-benzofuran-5-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-5-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-5-yl)propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-coumaran-5-yl-1-methyl-ethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H15NO/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-3,7-8H,4-6,12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PZTJXZKNTPCPJL-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(C=C1)OCC2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC2=C(C=C1)OCC2)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