9837232 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 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 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 10 13 4 23 24 4 5 14 15 9 16 6 8 7 17 10 12 11 18 19 20 21 11 22 13 25 26 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 4 2 3 9 16 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 7.8133 2.5369 4.269 3.403 5.135 6.001 6.8671 5.135 3.403 6.8671 6.001 7.8133 8.3969 4.6675 3.8705 3.403 6.001 4.5981 2.783 3.403 4.023 6.001 2 2.5369 8.0059 9.0169 -1.1147 0.69 0.69 0.19 0.19 0.69 0.19 -0.81 -0.81 -0.81 -1.31 0.4947 -0.31 1.165 1.165 0.81 1.31 -1.12 -0.81 -1.43 -0.81 -1.93 0.38 1.31 1.084 -0.31 8 8 3 8 8 8 8 8 8 8 8 1 1 4 5 5 6 7 7 8 10 12 10 13 2 6 8 7 10 12 11 11 13 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 00000371C072200000000000000000000000000000012000000030000000000000004801F000001E00100000000C2CE198063206C04004408802A85280000208002420000888810608C80C263284B51B823920A4D01108A98798C8F08E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(benzofuran-5-yl)propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(5-benzofuranyl)-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-benzofuran-5-yl)propan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-benzofuran-5-yl)propan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-benzofuran-5-yl)propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(benzofuran-5-yl)-1-methyl-ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H13NO/c1-8(12)6-9-2-3-11-10(7-9)4-5-13-11/h2-5,7-8H,6,12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VKUMKUZDZWHMQU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.099714038 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H13NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC2=C(C=C1)OC=C2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC2=C(C=C1)OC=C2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 39.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 175.099714038 13 1 0 1 0 0 0 0 1 -1