10012829 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 8 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 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 9 10 11 12 12 12 13 13 14 14 14 8 13 10 13 6 28 29 5 6 15 16 9 11 12 17 8 9 14 10 18 11 19 20 21 22 23 24 25 26 27 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 6 3 4 12 17 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 29 7.8133 7.8133 2.5369 4.269 5.135 3.403 6.001 6.8671 5.135 6.8671 6.001 3.403 8.3969 6.001 3.8705 4.6675 2.866 4.5981 6.001 4.023 3.403 2.783 8.8578 8.8578 6.621 6.001 5.381 2 2.5369 0.6147 -0.9947 -1.19 -1.19 -0.69 -0.69 0.81 0.31 0.31 -0.69 -1.19 0.31 -0.19 1.81 -1.665 -1.665 -0.38 0.62 -1.81 0.31 0.93 0.31 -0.6047 0.2247 1.81 2.43 1.81 -0.88 -1.81 8 8 3 8 8 8 8 5 5 6 7 7 8 10 9 11 3 8 9 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 198 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000000000000000000000000000120000000300000000000000048010000001E00100000000C2CC19807320E804004008002204200000208002020000088800688881D262284B11BA0302224D0110EA80790D0F10E20000300000840004000060000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(7-methyl-1,3-benzodioxol-5-yl)propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(7-methyl-1,3-benzodioxol-5-yl)-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(7-methyl-1,3-benzodioxol-5-yl)propan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(7-methyl-1,3-benzodioxol-5-yl)propan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(7-methyl-1,3-benzodioxol-5-yl)propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-methyl-2-(7-methyl-1,3-benzodioxol-5-yl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H15NO2/c1-7-3-9(4-8(2)12)5-10-11(7)14-6-13-10/h3,5,8H,4,6,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OLENSVFSNAULML-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 193.110278721 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H15NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 193.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC2=C1OCO2)CC(C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC2=C1OCO2)CC(C)N 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 2021.10.14 193.110278721 14 1 0 1 0 0 0 0 1 -1