3-chlorocyclohexane-1,2-diamine

C6H13ClN2 — CID 159121822

IUPAC3-chlorocyclohexane-1,2-diamine
SMILESNC1CCCC(Cl)C1N
InChIInChI=1S/C6H13ClN2/c7-4-2-1-3-5(8)6(4)9/h4-6H,1-3,8-9H2
InChIKeyPUQHVPAHRDQKCE-UHFFFAOYSA-N
MW148.64 g/mol
LogP0.43
Rot. Bonds

About 3-chlorocyclohexane-1,2-diamine

3-chlorocyclohexane-1,2-diamine (PubChem CID 159121822) has the molecular formula C6H13ClN2 and a molecular weight of 148.64 g/mol. Its IUPAC name is 3-chlorocyclohexane-1,2-diamine.

Molecular Properties

Compound Name3-chlorocyclohexane-1,2-diamine
PubChem CID159121822
Molecular FormulaC6H13ClN2
Molecular Weight148.64 g/mol
Exact Mass148.08
IUPAC Name3-chlorocyclohexane-1,2-diamine
SMILESNC1CCCC(Cl)C1N
InChIInChI=1S/C6H13ClN2/c7-4-2-1-3-5(8)6(4)9/h4-6H,1-3,8-9H2
InChIKeyPUQHVPAHRDQKCE-UHFFFAOYSA-N
XLogP0.43
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.64
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-cyclopentane-1,2-diamine;dihydrochloride
CID 66730598
platinum;trans-(1R,2R)-cyclopentane-1,2-diamine
CID 87290141
(1S)-2,3-diaminocyclohexan-1-ol
CID 138662284
(1S,2S,3R)-3-methoxycyclohexane-1,2-diamine
CID 89131263
2-[(1R,2S)-2-chlorocyclohexyl]ethanamine
CID 97304641
2-(2-chlorocyclohexyl)ethanamine
CID 53423115
cis-(1R,2S)-3-[(3-aminocyclohexyl)methyl]cyclohexane-1,2-diamine
CID 142912059
trans-(1S,2S)-cycloundecane-1,2-diamine
CID 139815756
cis-(1S,2R)-1-N,1-N-dimethylcyclopentane-1,2-diamine
CID 55281587
(1S)-1-chloro-3-ethyl-2-fluorocyclohexane
CID 126639152
1-chloro-2-fluoro-3-(iodomethyl)cyclohexane
CID 126636964
trans-(1S,2S)-2-bromocyclopentan-1-amine
CID 95970386

Frequently Asked Questions

What is the IUPAC name of 3-chlorocyclohexane-1,2-diamine?
The IUPAC name of 3-chlorocyclohexane-1,2-diamine (CID 159121822) is 3-chlorocyclohexane-1,2-diamine.
What is the SMILES notation for 3-chlorocyclohexane-1,2-diamine?
The canonical SMILES for 3-chlorocyclohexane-1,2-diamine is NC1CCCC(Cl)C1N.
What is the InChIKey of 3-chlorocyclohexane-1,2-diamine?
The InChIKey is PUQHVPAHRDQKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClN2/c7-4-2-1-3-5(8)6(4)9/h4-6H,1-3,8-9H2.
What are the key properties of 3-chlorocyclohexane-1,2-diamine?
3-chlorocyclohexane-1,2-diamine has a molecular weight of 148.64 g/mol, XLogP of 0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorocyclohexane-1,2-diamine is sourced from PubChem (CID 159121822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).