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

C14H21BrN2 — CID 63996256

IUPAC2-bromo-1-N-(2,4-dimethylcyclohexyl)benzene-1,4-diamine
SMILESCC1CCC(Nc2ccc(N)cc2Br)C(C)C1
InChIInChI=1S/C14H21BrN2/c1-9-3-5-13(10(2)7-9)17-14-6-4-11(16)8-12(14)15/h4,6,8-10,13,17H,3,5,7,16H2,1-2H3
InChIKeyMBCYHNNBAROMIU-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.27
Rot. Bonds2

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

2-bromo-1-N-(2,4-dimethylcyclohexyl)benzene-1,4-diamine (PubChem CID 63996256) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 2-bromo-1-N-(2,4-dimethylcyclohexyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-(2,4-dimethylcyclohexyl)benzene-1,4-diamine
PubChem CID63996256
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name2-bromo-1-N-(2,4-dimethylcyclohexyl)benzene-1,4-diamine
SMILESCC1CCC(Nc2ccc(N)cc2Br)C(C)C1
InChIInChI=1S/C14H21BrN2/c1-9-3-5-13(10(2)7-9)17-14-6-4-11(16)8-12(14)15/h4,6,8-10,13,17H,3,5,7,16H2,1-2H3
InChIKeyMBCYHNNBAROMIU-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-(2,4-dimethylcyclohexyl)benzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-(2,4-dimethylcyclohexyl)benzene-1,4-diamine (CID 63996256) is 2-bromo-1-N-(2,4-dimethylcyclohexyl)benzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-(2,4-dimethylcyclohexyl)benzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-(2,4-dimethylcyclohexyl)benzene-1,4-diamine is CC1CCC(Nc2ccc(N)cc2Br)C(C)C1.
What is the InChIKey of 2-bromo-1-N-(2,4-dimethylcyclohexyl)benzene-1,4-diamine?
The InChIKey is MBCYHNNBAROMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-9-3-5-13(10(2)7-9)17-14-6-4-11(16)8-12(14)15/h4,6,8-10,13,17H,3,5,7,16H2,1-2H3.
What are the key properties of 2-bromo-1-N-(2,4-dimethylcyclohexyl)benzene-1,4-diamine?
2-bromo-1-N-(2,4-dimethylcyclohexyl)benzene-1,4-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 2-bromo-1-N-(2,4-dimethylcyclohexyl)benzene-1,4-diamine is sourced from PubChem (CID 63996256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).