152655 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 8 7 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 3 3 3 4 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 12 13 13 7 13 8 13 5 25 26 5 6 14 15 10 16 7 9 8 11 12 17 18 19 20 12 21 22 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 5 3 4 10 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 5.5443 5.5443 2.866 3.732 2.866 3.732 4.5981 4.5981 2.866 2 3.732 2.866 6.1279 4.3426 3.9441 3.403 2.3291 1.69 1.4631 2.31 3.732 2.3291 6.5888 6.5888 2.3291 3.403 -0.6003 -2.2097 2.095 0.595 1.095 -0.405 -0.905 -1.905 -0.905 0.595 -2.405 -1.905 -1.405 0.4873 1.1776 1.405 -0.595 1.1319 0.285 0.0581 -3.025 -2.215 -1.8197 -0.9903 2.405 2.405 3 8 8 8 8 8 8 5 6 6 7 8 9 11 3 7 9 8 11 12 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 174 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 00000371C0723000000000000000000000000000000120000000300000000000000048010000001E00100000000C2CC19807320E804004008002204200000208002020000888800688881D262284B11BA0302224D0110EA807B0D0B10E00000100000840000000020000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1,3-benzodioxol-4-yl)propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1,3-benzodioxol-4-yl)-2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1,3-benzodioxol-4-yl)propan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1,3-benzodioxol-4-yl)propan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1,3-benzodioxol-4-yl)propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(1,3-benzodioxol-4-yl)-1-methyl-ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H13NO2/c1-7(11)5-8-3-2-4-9-10(8)13-6-12-9/h2-4,7H,5-6,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XOOVOZRNDZPGLF-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 2021.10.14 179.094628657 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H13NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 179.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=C2C(=CC=C1)OCO2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=C2C(=CC=C1)OCO2)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 2021.10.14 179.094628657 13 1 0 1 0 0 0 0 1 -1