4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine

C14H21ClN2 — CID 115469171

IUPAC4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine
SMILESCC1(C)CCCC(Nc2cc(Cl)ccc2N)C1
InChIInChI=1S/C14H21ClN2/c1-14(2)7-3-4-11(9-14)17-13-8-10(15)5-6-12(13)16/h5-6,8,11,17H,3-4,7,9,16H2,1-2H3
InChIKeyDBNXKIRNYROOIW-UHFFFAOYSA-N
MW252.79 g/mol
LogP4.30
Rot. Bonds2

About 4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine

4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine (PubChem CID 115469171) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine
PubChem CID115469171
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine
SMILESCC1(C)CCCC(Nc2cc(Cl)ccc2N)C1
InChIInChI=1S/C14H21ClN2/c1-14(2)7-3-4-11(9-14)17-13-8-10(15)5-6-12(13)16/h5-6,8,11,17H,3-4,7,9,16H2,1-2H3
InChIKeyDBNXKIRNYROOIW-UHFFFAOYSA-N
XLogP4.30
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-cyclooctylbenzene-1,2-diamine
CID 115468486
4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 114546702
4-N-(3,3-dimethylcyclohexyl)benzene-1,2,4-triamine
CID 106751041
4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline
CID 107609541
1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590811
N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline
CID 79768980
1-[2-amino-5-[(3,3-dimethylcyclohexyl)amino]phenyl]ethanone
CID 104613034
5-chloro-4-N-(3,3-dimethylcyclohexyl)pyrimidine-4,6-diamine
CID 106812467
4-chloro-1-N-(2,2-dimethyloxan-4-yl)benzene-1,2-diamine
CID 83027979
5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891973
4-chloro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine
CID 115468885
3-amino-2-[(3,3-dimethylcyclohexyl)amino]benzoic acid
CID 112579341

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine (CID 115469171) is 4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine is CC1(C)CCCC(Nc2cc(Cl)ccc2N)C1.
What is the InChIKey of 4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine?
The InChIKey is DBNXKIRNYROOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-14(2)7-3-4-11(9-14)17-13-8-10(15)5-6-12(13)16/h5-6,8,11,17H,3-4,7,9,16H2,1-2H3.
What are the key properties of 4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine?
4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine has a molecular weight of 252.79 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine is sourced from PubChem (CID 115469171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).