trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride

C12H28Cl2N2 — CID 139240198

IUPACtrans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride
SMILESCCCCCCN[C@@H]1CCCC[C@H]1N.Cl.Cl
InChIInChI=1S/C12H26N2.2ClH/c1-2-3-4-7-10-14-12-9-6-5-8-11(12)13;;/h11-12,14H,2-10,13H2,1H3;2*1H/t11-,12-;;/m1../s1
InChIKeyYNEVVWUNTYZYBE-MBORUXJMSA-N
MW271.28 g/mol
LogP3.27
Rot. Bonds6

About trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride

trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride (PubChem CID 139240198) has the molecular formula C12H28Cl2N2 and a molecular weight of 271.28 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride
PubChem CID139240198
Molecular FormulaC12H28Cl2N2
Molecular Weight271.28 g/mol
Exact Mass270.16
IUPAC Nametrans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride
SMILESCCCCCCN[C@@H]1CCCC[C@H]1N.Cl.Cl
InChIInChI=1S/C12H26N2.2ClH/c1-2-3-4-7-10-14-12-9-6-5-8-11(12)13;;/h11-12,14H,2-10,13H2,1H3;2*1H/t11-,12-;;/m1../s1
InChIKeyYNEVVWUNTYZYBE-MBORUXJMSA-N
XLogP3.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine
CID 158355577
2-ethyl-N-heptylcyclohexan-1-amine
CID 43709374
2-(aminomethyl)-N-octylcyclopentan-1-amine
CID 115566940
2-(nonylamino)cyclohexan-1-ol
CID 62360571
2-chloro-N-nonylcyclohexan-1-amine
CID 65025435
trans-(1R,2R)-2-fluoro-N-pentylcyclohexan-1-amine
CID 126847778
trans-(1R,2R)-2-(pentylamino)cyclohexan-1-ol
CID 102730848
2-tert-butyl-N-octylcyclohexan-1-amine
CID 60663873
1-N-ethylcyclononane-1,2-diamine
CID 123480411
N-dodecylcyclohexanamine
CID 3679395
2-methyl-N-octylthian-3-amine
CID 115567011
N-[(1R,2R)-2-aminocyclohexyl]decanamide
CID 103805740

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride?
The IUPAC name of trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride (CID 139240198) is trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride.
What is the SMILES notation for trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride?
The canonical SMILES for trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride is CCCCCCN[C@@H]1CCCC[C@H]1N.Cl.Cl.
What is the InChIKey of trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride?
The InChIKey is YNEVVWUNTYZYBE-MBORUXJMSA-N. The full InChI is InChI=1S/C12H26N2.2ClH/c1-2-3-4-7-10-14-12-9-6-5-8-11(12)13;;/h11-12,14H,2-10,13H2,1H3;2*1H/t11-,12-;;/m1../s1.
What are the key properties of trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride?
trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride has a molecular weight of 271.28 g/mol, XLogP of 3.27, 6 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-hexylcyclohexane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 139240198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).