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

C13H19ClN2 — CID 104833978

IUPAC3-chloro-1-N-(4-methylcyclohexyl)benzene-1,2-diamine
SMILESCC1CCC(Nc2cccc(Cl)c2N)CC1
InChIInChI=1S/C13H19ClN2/c1-9-5-7-10(8-6-9)16-12-4-2-3-11(14)13(12)15/h2-4,9-10,16H,5-8,15H2,1H3
InChIKeyREQACSJQEKPKGX-UHFFFAOYSA-N
MW238.76 g/mol
LogP3.91
Rot. Bonds2

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

3-chloro-1-N-(4-methylcyclohexyl)benzene-1,2-diamine (PubChem CID 104833978) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 3-chloro-1-N-(4-methylcyclohexyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(4-methylcyclohexyl)benzene-1,2-diamine
PubChem CID104833978
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name3-chloro-1-N-(4-methylcyclohexyl)benzene-1,2-diamine
SMILESCC1CCC(Nc2cccc(Cl)c2N)CC1
InChIInChI=1S/C13H19ClN2/c1-9-5-7-10(8-6-9)16-12-4-2-3-11(14)13(12)15/h2-4,9-10,16H,5-8,15H2,1H3
InChIKeyREQACSJQEKPKGX-UHFFFAOYSA-N
XLogP3.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.91
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-chloro-1-N-(2,4-dimethylcyclohexyl)benzene-1,2-diamine
CID 113458644
2-amino-3-[(4-methylcyclohexyl)amino]benzonitrile
CID 104716184
3-chloro-1-N-[(4-methylcyclohexyl)methyl]benzene-1,2-diamine
CID 113458634
3-chloro-1-N-(1,2-dimethylpiperidin-4-yl)benzene-1,2-diamine
CID 104834770
3-chloro-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine
CID 104834789
2-chloro-5-methyl-4-N-(4-methylcyclohexyl)benzene-1,4-diamine
CID 113334150
3-chloro-1-N-(oxan-3-yl)benzene-1,2-diamine
CID 104834544
5-(2-amino-3-chloroanilino)piperidin-2-one
CID 104834553
4-N-(2-chlorophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 117027455
3-chloro-N-cyclohexyl-2-methylaniline
CID 29276475
3-chloro-1-N-(2-propan-2-ylcyclohexyl)benzene-1,2-diamine
CID 104834785
2-methyl-3-[(4-methylcyclohexyl)amino]benzamide
CID 43694058

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(4-methylcyclohexyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(4-methylcyclohexyl)benzene-1,2-diamine (CID 104833978) is 3-chloro-1-N-(4-methylcyclohexyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(4-methylcyclohexyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(4-methylcyclohexyl)benzene-1,2-diamine is CC1CCC(Nc2cccc(Cl)c2N)CC1.
What is the InChIKey of 3-chloro-1-N-(4-methylcyclohexyl)benzene-1,2-diamine?
The InChIKey is REQACSJQEKPKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c1-9-5-7-10(8-6-9)16-12-4-2-3-11(14)13(12)15/h2-4,9-10,16H,5-8,15H2,1H3.
What are the key properties of 3-chloro-1-N-(4-methylcyclohexyl)benzene-1,2-diamine?
3-chloro-1-N-(4-methylcyclohexyl)benzene-1,2-diamine has a molecular weight of 238.76 g/mol, XLogP of 3.91, 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-(4-methylcyclohexyl)benzene-1,2-diamine is sourced from PubChem (CID 104833978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).