trans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride

C12H28Cl2N2 — CID 139240197

IUPACtrans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride
SMILESCC(C)CC(C)N[C@@H]1CCCC[C@H]1N.Cl.Cl
InChIInChI=1S/C12H26N2.2ClH/c1-9(2)8-10(3)14-12-7-5-4-6-11(12)13;;/h9-12,14H,4-8,13H2,1-3H3;2*1H/t10?,11-,12-;;/m1../s1
InChIKeyQELYRGIAJOVFTA-DEFLXECVSA-N
MW271.28 g/mol
LogP3.12
Rot. Bonds4

About trans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride

trans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride (PubChem CID 139240197) has the molecular formula C12H28Cl2N2 and a molecular weight of 271.28 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride
PubChem CID139240197
Molecular FormulaC12H28Cl2N2
Molecular Weight271.28 g/mol
Exact Mass270.16
IUPAC Nametrans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride
SMILESCC(C)CC(C)N[C@@H]1CCCC[C@H]1N.Cl.Cl
InChIInChI=1S/C12H26N2.2ClH/c1-9(2)8-10(3)14-12-7-5-4-6-11(12)13;;/h9-12,14H,4-8,13H2,1-3H3;2*1H/t10?,11-,12-;;/m1../s1
InChIKeyQELYRGIAJOVFTA-DEFLXECVSA-N
XLogP3.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2R)-2-N-[(2R)-2-[[(1R,2R)-2-aminocyclohexyl]amino]propyl]cyclohexane-1,2-diamine
CID 69355597
2-ethyl-N-(4-methylpentan-2-yl)cyclohexan-1-amine
CID 21355496
cis-(1R,2S)-2-[[(2S)-4-methylpentan-2-yl]amino]cyclohexan-1-ol
CID 124710665
1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine
CID 20674175
N-(4-methylpentan-2-yl)cyclohexanamine
CID 21355503
2-(4-methylpentan-2-ylamino)cyclopentane-1-carboxamide
CID 104587488
2,4-dimethyl-N-(4-methylpentan-2-yl)cyclohexan-1-amine
CID 63994492
2-(2-aminocyclohexyl)-N-(4-methylpentan-2-yl)acetamide
CID 62781340
2-(4-methylpentan-2-yl)cyclohexan-1-amine
CID 16727057
bis(2-[[(1R,2R)-2-aminocyclohexyl]amino]propanoate);butanedioate;bis(platinum(2+))
CID 71481504
cis-(1R,2S)-2-N-methylcyclohexane-1,2-diamine
CID 55284519
trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine
CID 102435304

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride?
The IUPAC name of trans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride (CID 139240197) is trans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride.
What is the SMILES notation for trans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride?
The canonical SMILES for trans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride is CC(C)CC(C)N[C@@H]1CCCC[C@H]1N.Cl.Cl.
What is the InChIKey of trans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride?
The InChIKey is QELYRGIAJOVFTA-DEFLXECVSA-N. The full InChI is InChI=1S/C12H26N2.2ClH/c1-9(2)8-10(3)14-12-7-5-4-6-11(12)13;;/h9-12,14H,4-8,13H2,1-3H3;2*1H/t10?,11-,12-;;/m1../s1.
What are the key properties of trans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride?
trans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride has a molecular weight of 271.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 139240197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).