1045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 5 15 16 6 17 18 4 5 7 8 6 9 10 11 12 13 14 1 1 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 17 18 6.8671 2.5369 5.135 4.269 6.001 3.403 5.5335 4.7365 3.8705 4.6675 5.6025 6.3996 3.8015 3.0044 7.404 6.8671 2 2.5369 0.25 -0.25 0.25 -0.25 -0.25 0.25 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.06 0.87 0.06 -0.87 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371C0630000000000000000000000000000000000000000000000000000000000000000001C00100000000800C100040000004000000000000000000000000000000000800000000000000080000000000010000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butane-1,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butane-1,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butane-1,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butane-1,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butane-1,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-aminobutylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KIDHWZJUCRJVML-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 88.100048391 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H12N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 88.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCN)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCN)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 88.100048391 6 0 0 0 0 0 0 0 1 -1