7852 1 2 3 4 5 6 7 8 9 10 11 12 13 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 3 12 13 3 4 5 6 7 8 9 10 11 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 2.5369 4.269 3.403 5.135 4.6675 3.8705 3.0044 3.8015 4.825 5.672 5.445 2 2.5369 -0.06 -0.06 -0.56 -0.56 0.4149 0.4149 -1.035 -1.035 -1.0969 -0.87 -0.0231 -0.37 0.56 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7.2 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0420000000000000000000000000000000000000000000000000000000000000000001C00100000000800C100040200004000000000000000000000000000000000800000000000000000000000000010000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WGYKZJWCGVVSQN-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 59.073499291 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H9N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 59.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 59.073499291 4 0 0 0 0 0 0 0 1 -1