8007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 4 15 16 3 4 6 7 5 8 9 10 11 12 13 14 1 1 1 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 14 15 16 5.4641 3.732 2.866 4.5981 2 3.3335 4.1306 3.2646 2.4675 4.9966 4.1996 1.69 1.4631 2.31 6.001 5.4641 0.06 0.06 0.56 0.56 0.06 -0.4149 -0.4149 1.035 1.035 1.035 1.035 0.5969 -0.25 -0.4769 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 13.1 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0620000000000000000000000000000000000000000000000000000000000000000001C00100000000800C100040200004000000000000000000000000000000000800000000000000080000000000010000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HQABUPZFAYXKJW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 73.089149355 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H11N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 73.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCN 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 73.089149355 5 0 0 0 0 0 0 0 1 -1