479307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 3 19 20 4 21 22 4 5 9 6 10 7 11 12 8 13 14 8 15 16 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 5 4 9 2 1 4 2 6 3 10 2 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 4.269 2.5369 4.269 3.403 5.135 3.403 5.135 4.269 4.8059 3.403 5.7456 5.3471 2.7924 3.1909 5.3471 5.7456 3.8705 4.6675 4.8059 3.732 2 2.5369 1.345 0.345 0.345 -0.155 -0.155 -1.155 -1.155 -1.655 0.655 0.465 -0.2627 0.4276 -1.0473 -1.7376 -1.7376 -1.0473 -2.13 -2.13 1.655 1.655 0.035 0.965 5 6 3 4 1 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.9 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0630000000000000000000000000000000000000000300000000000000000000000001C00100000000828C100040000004000000000000000000000000000000000800000000040020080000000000010000000011000000000000000000000000000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S)-cyclohexane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S)-cyclohexane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>S</I>)-cyclohexane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S)-cyclohexane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S)-cyclohexane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,2S)-2-aminocyclohexyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SSJXIUAHEKJCMH-WDSKDSINSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 114.115698455 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H14N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 114.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC(C(C1)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC[C@@H]([C@H](C1)N)N 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 2021.10.14 114.115698455 8 2 2 0 0 0 0 0 1 -1