4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine

C14H21BrN2 — CID 64732067

IUPAC4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine
SMILESCC1CC(C)CC(Nc2ccc(Br)cc2N)C1
InChIInChI=1S/C14H21BrN2/c1-9-5-10(2)7-12(6-9)17-14-4-3-11(15)8-13(14)16/h3-4,8-10,12,17H,5-7,16H2,1-2H3
InChIKeyGTAGRIVHSVQEFS-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.27
Rot. Bonds2

About 4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine

4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine (PubChem CID 64732067) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine
PubChem CID64732067
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine
SMILESCC1CC(C)CC(Nc2ccc(Br)cc2N)C1
InChIInChI=1S/C14H21BrN2/c1-9-5-10(2)7-12(6-9)17-14-4-3-11(15)8-13(14)16/h3-4,8-10,12,17H,5-7,16H2,1-2H3
InChIKeyGTAGRIVHSVQEFS-UHFFFAOYSA-N
XLogP4.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine (CID 64732067) is 4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine is CC1CC(C)CC(Nc2ccc(Br)cc2N)C1.
What is the InChIKey of 4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine?
The InChIKey is GTAGRIVHSVQEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-9-5-10(2)7-12(6-9)17-14-4-3-11(15)8-13(14)16/h3-4,8-10,12,17H,5-7,16H2,1-2H3.
What are the key properties of 4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine?
4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine has a molecular weight of 297.24 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(3,5-dimethylcyclohexyl)benzene-1,2-diamine is sourced from PubChem (CID 64732067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).