17756669 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 31 32 33 8 8 7 6 6 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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 16 16 13 16 15 16 7 10 25 5 6 7 17 6 18 19 20 21 8 22 9 23 24 11 12 26 27 28 13 29 14 30 15 15 31 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 7 3 4 8 22 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 31 32 33 8.2764 8.2764 3.866 3 2.5 2 3.866 4.732 5.5981 3 6.4641 5.5981 7.3301 6.4641 7.3301 8.86 2.8395 2.975 2.025 1.4174 1.8923 4.403 5.1306 4.3335 4.403 2.69 2.4631 3.31 6.4641 5.0611 6.4641 9.3208 9.3208 0.3717 -1.2377 -0.933 0.567 1.433 0.567 0.067 0.567 0.067 -1.433 0.567 -0.933 0.067 -1.433 -0.933 -0.433 -0.0319 1.8315 1.8315 0.779 -0.0436 -0.243 1.0419 1.0419 -1.243 -0.8961 -1.743 -1.97 1.187 -1.243 -2.053 -0.8477 -0.0183 3 8 8 8 8 8 8 7 9 9 11 12 13 14 8 11 12 13 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 242 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0723000000000000000000000001800000120000000300000000000000048010000001E00100000000D2CC19807320E82C004008002204200000208002020000888800E88881D262284B11BA4302224D0110EA80790D0F30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-methyl-ethanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-methylethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-<I>N</I>-methylethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-methylethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-methyl-ethanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-ethyl]-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H17NO2/c1-14-11(10-3-4-10)6-9-2-5-12-13(7-9)16-8-15-12/h2,5,7,10-11,14H,3-4,6,8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DNROCNZQNQSVOG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 219.125928785 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H17NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 219.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(CC1=CC2=C(C=C1)OCO2)C3CC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(CC1=CC2=C(C=C1)OCO2)C3CC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 30.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 219.125928785 16 1 0 1 0 0 0 0 1 -1