2-bromo-6-chloro-1-N-cyclohexylbenzene-1,4-diamine

C12H16BrClN2 — CID 50879510

IUPAC2-bromo-6-chloro-1-N-cyclohexylbenzene-1,4-diamine
SMILESNc1cc(Cl)c(NC2CCCCC2)c(Br)c1
InChIInChI=1S/C12H16BrClN2/c13-10-6-8(15)7-11(14)12(10)16-9-4-2-1-3-5-9/h6-7,9,16H,1-5,15H2
InChIKeyNVSYQXQKVHYNPC-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.43
Rot. Bonds2

About 2-bromo-6-chloro-1-N-cyclohexylbenzene-1,4-diamine

2-bromo-6-chloro-1-N-cyclohexylbenzene-1,4-diamine (PubChem CID 50879510) has the molecular formula C12H16BrClN2 and a molecular weight of 303.63 g/mol. Its IUPAC name is 2-bromo-6-chloro-1-N-cyclohexylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-6-chloro-1-N-cyclohexylbenzene-1,4-diamine
PubChem CID50879510
Molecular FormulaC12H16BrClN2
Molecular Weight303.63 g/mol
Exact Mass302.02
IUPAC Name2-bromo-6-chloro-1-N-cyclohexylbenzene-1,4-diamine
SMILESNc1cc(Cl)c(NC2CCCCC2)c(Br)c1
InChIInChI=1S/C12H16BrClN2/c13-10-6-8(15)7-11(14)12(10)16-9-4-2-1-3-5-9/h6-7,9,16H,1-5,15H2
InChIKeyNVSYQXQKVHYNPC-UHFFFAOYSA-N
XLogP4.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 54.43
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-6-chloro-1-N-cyclohexylbenzene-1,4-diamine?
The IUPAC name of 2-bromo-6-chloro-1-N-cyclohexylbenzene-1,4-diamine (CID 50879510) is 2-bromo-6-chloro-1-N-cyclohexylbenzene-1,4-diamine.
What is the SMILES notation for 2-bromo-6-chloro-1-N-cyclohexylbenzene-1,4-diamine?
The canonical SMILES for 2-bromo-6-chloro-1-N-cyclohexylbenzene-1,4-diamine is Nc1cc(Cl)c(NC2CCCCC2)c(Br)c1.
What is the InChIKey of 2-bromo-6-chloro-1-N-cyclohexylbenzene-1,4-diamine?
The InChIKey is NVSYQXQKVHYNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2/c13-10-6-8(15)7-11(14)12(10)16-9-4-2-1-3-5-9/h6-7,9,16H,1-5,15H2.
What are the key properties of 2-bromo-6-chloro-1-N-cyclohexylbenzene-1,4-diamine?
2-bromo-6-chloro-1-N-cyclohexylbenzene-1,4-diamine has a molecular weight of 303.63 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-1-N-cyclohexylbenzene-1,4-diamine is sourced from PubChem (CID 50879510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).