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

C14H21ClN2 — CID 113458644

IUPAC3-chloro-1-N-(2,4-dimethylcyclohexyl)benzene-1,2-diamine
SMILESCC1CCC(Nc2cccc(Cl)c2N)C(C)C1
InChIInChI=1S/C14H21ClN2/c1-9-6-7-12(10(2)8-9)17-13-5-3-4-11(15)14(13)16/h3-5,9-10,12,17H,6-8,16H2,1-2H3
InChIKeyXBMVHOYIAPUQOJ-UHFFFAOYSA-N
MW252.79 g/mol
LogP4.16
Rot. Bonds2

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

3-chloro-1-N-(2,4-dimethylcyclohexyl)benzene-1,2-diamine (PubChem CID 113458644) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 3-chloro-1-N-(2,4-dimethylcyclohexyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(2,4-dimethylcyclohexyl)benzene-1,2-diamine
PubChem CID113458644
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name3-chloro-1-N-(2,4-dimethylcyclohexyl)benzene-1,2-diamine
SMILESCC1CCC(Nc2cccc(Cl)c2N)C(C)C1
InChIInChI=1S/C14H21ClN2/c1-9-6-7-12(10(2)8-9)17-13-5-3-4-11(15)14(13)16/h3-5,9-10,12,17H,6-8,16H2,1-2H3
InChIKeyXBMVHOYIAPUQOJ-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
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

3-N-(2,4-dimethylcyclohexyl)-2-methylbenzene-1,3-diamine
CID 63995449
3-chloro-1-N-(4-methylcyclohexyl)benzene-1,2-diamine
CID 104833978
3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine
CID 104834789
N-(2,4-dimethylcyclohexyl)-2-methylpyridin-3-amine
CID 79042594
2-N-(2,4-dimethylcyclohexyl)-3-methylbenzene-1,2-diamine
CID 113333774
3-chloro-1-N-(2-propan-2-ylcyclohexyl)benzene-1,2-diamine
CID 104834785
3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine
CID 113458634
ethyl 2-[(2,4-dimethylcyclohexyl)amino]benzoate
CID 64760987
4-chloro-N-(2,4-dimethylcyclohexyl)-2,5-dimethoxyaniline
CID 64774100
N-(2,4-dimethylcyclohexyl)-2-methylsulfonylaniline
CID 63996716
2-bromo-1-N-(2,4-dimethylcyclohexyl)benzene-1,4-diamine
CID 63996256
3-chloro-1-N-(1,2-dimethylpiperidin-4-yl)benzene-1,2-diamine
CID 104834770

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(2,4-dimethylcyclohexyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(2,4-dimethylcyclohexyl)benzene-1,2-diamine (CID 113458644) is 3-chloro-1-N-(2,4-dimethylcyclohexyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(2,4-dimethylcyclohexyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(2,4-dimethylcyclohexyl)benzene-1,2-diamine is CC1CCC(Nc2cccc(Cl)c2N)C(C)C1.
What is the InChIKey of 3-chloro-1-N-(2,4-dimethylcyclohexyl)benzene-1,2-diamine?
The InChIKey is XBMVHOYIAPUQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-9-6-7-12(10(2)8-9)17-13-5-3-4-11(15)14(13)16/h3-5,9-10,12,17H,6-8,16H2,1-2H3.
What are the key properties of 3-chloro-1-N-(2,4-dimethylcyclohexyl)benzene-1,2-diamine?
3-chloro-1-N-(2,4-dimethylcyclohexyl)benzene-1,2-diamine has a molecular weight of 252.79 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-(2,4-dimethylcyclohexyl)benzene-1,2-diamine is sourced from PubChem (CID 113458644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).