5603 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 7 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 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 21 22 3 4 9 10 5 11 12 7 13 6 14 15 8 16 17 18 19 20 23 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 2 7 13 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 2.5369 4.269 5.135 3.403 6.001 6.8671 3.403 7.7331 4.6675 3.8705 4.7365 5.5335 3.403 6.3996 5.6025 6.4685 7.2656 2.783 3.403 4.023 2 2.5369 8.0431 8.27 7.4231 0.44 0.44 -0.06 -0.06 0.44 -0.06 -1.06 0.44 0.9149 0.9149 -0.5349 -0.5349 0.56 0.9149 0.9149 -0.5349 -0.5349 -1.06 -1.68 -1.06 0.13 1.06 -0.0969 0.75 0.9769 3 4 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0620000000000000000000000000000000000000000000000000000000000000000001C00100000000828C100040200004000000000000000000000000000000000800000000000020080000000000010000000011080000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-heptanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methylhexylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VSRBKQFNFZQRBM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 115.136099547 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H17N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 115.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(C)N 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 2021.10.14 115.136099547 8 1 0 1 0 0 0 0 1 -1