10511982 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 8 8 9 10 11 12 12 12 13 13 13 14 14 9 14 10 14 6 26 27 5 6 15 16 7 8 12 17 11 13 9 18 10 11 19 20 21 22 23 24 25 28 29 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 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 6.9473 6.9473 2.5369 3.403 4.269 3.403 4.269 5.135 6.001 6.001 5.135 4.269 3.403 7.5309 2.7924 3.1909 2.866 5.135 5.135 4.579 4.8059 3.959 3.093 2.866 3.713 2.5369 2 7.9917 7.9917 -0.2553 -1.8647 1.44 -0.06 -0.56 0.94 -1.56 -0.06 -0.56 -1.56 -2.06 1.44 -2.06 -1.06 0.0477 -0.6426 0.63 0.56 -2.68 0.9031 1.75 1.9769 -1.5231 -2.37 -2.5969 2.06 1.13 -1.4747 -0.6453 8 8 3 8 8 8 8 5 5 6 7 8 9 10 7 8 3 11 9 10 11 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 198 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0723000000000000000000000000000000120000000300000000000000048010000001E00100000000C2CC19807320E804004008002204200000208002020000088800688881D262284B11BA0302224D0110EA80790D0B10EA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(6-methyl-1,3-benzodioxol-5-yl)-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H15NO2/c1-7-3-10-11(14-6-13-10)5-9(7)4-8(2)12/h3,5,8H,4,6,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HCFHWXDIZOAUTQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 193.110278721 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H15NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 193.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1CC(C)N)OCO2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1CC(C)N)OCO2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 193.110278721 14 1 0 1 0 0 0 0 1 -1