90966 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 30 8 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 4 4 4 5 5 5 5 6 6 7 7 8 9 9 10 11 12 12 12 13 14 14 15 15 15 10 14 11 14 8 15 6 24 25 6 7 16 17 12 18 8 9 13 10 19 11 13 21 22 23 20 26 27 28 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 6 4 5 12 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 29 30 6.9473 6.9473 3.403 2.5369 3.403 3.403 4.269 4.269 5.135 6.001 6.001 4.269 5.135 7.5309 3.403 2.7924 3.1909 3.403 5.135 5.135 4.579 4.8059 3.959 2.5369 2 7.9917 7.9917 2.783 3.403 4.023 0.2447 -1.3647 -1.56 1.94 0.44 1.44 -0.06 -1.06 0.44 -0.06 -1.06 1.94 -1.56 -0.56 -2.56 0.5477 -0.1426 2.06 1.06 -2.18 1.4031 2.25 2.4769 2.56 1.63 -0.9747 -0.1453 -2.56 -3.18 -2.56 3 8 8 8 8 8 8 6 7 7 8 9 10 11 4 8 9 13 10 11 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 212 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000000000000000000000000000120000000300000000000000048010000001E00100000000C2CC19807320E804004008002204200000208002020000088800688881D272284B11BA0302225D0150EA807F0F0BD0E21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(6-methoxy-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-(6-methoxy-1,3-benzodioxol-5-yl)-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(6-methoxy-1,3-benzodioxol-5-yl)propan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(6-methoxy-1,3-benzodioxol-5-yl)propan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(6-methoxy-1,3-benzodioxol-5-yl)propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(6-methoxy-1,3-benzodioxol-5-yl)-1-methyl-ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H15NO3/c1-7(12)3-8-4-10-11(15-6-14-10)5-9(8)13-2/h4-5,7H,3,6,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GPVJAXJRAZVITB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 209.10519334 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H15NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 209.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC2=C(C=C1OC)OCO2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC2=C(C=C1OC)OCO2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 209.10519334 15 1 0 1 0 0 0 0 1 -1