7753 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 24 25 3 5 6 9 4 10 11 7 12 8 13 14 15 16 17 18 19 20 21 22 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 6 9 3 1 4 1 3 7 12 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 6.3301 3.732 4.5981 5.4641 2.866 3.732 5.4641 2 4.269 4.9966 4.1996 5.4641 3.2646 2.4675 3.112 3.732 4.352 4.8441 5.4641 6.0841 1.69 1.4631 2.31 6.8671 6.3301 0.44 -0.06 0.44 -0.06 0.44 -1.06 -1.06 -0.06 -0.37 0.9149 0.9149 0.56 0.9149 0.9149 -1.06 -1.68 -1.06 -1.06 -1.68 -1.06 0.4769 -0.37 -0.5969 0.13 1.06 3 3 2 4 6 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0620000000000000000000000000000000000000000000000000000000000000000001C00100000000D28C100040200004000000000000000000000000000000000800000000000020080000000000010000000011000000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylhexan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methyl-2-hexanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylhexan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylhexan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylhexan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dimethylpentylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YAHRDLICUYEDAU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 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 CCC(C)CC(C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)CC(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 2 0 2 0 0 0 0 1 -1