2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine

C18H31BrN2 — CID 150613789

IUPAC2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine
SMILESCCCCCCN(CCCCCC)c1ccc(N)c(Br)c1
InChIInChI=1S/C18H31BrN2/c1-3-5-7-9-13-21(14-10-8-6-4-2)16-11-12-18(20)17(19)15-16/h11-12,15H,3-10,13-14,20H2,1-2H3
InChIKeyIULPJKTYUZLROK-UHFFFAOYSA-N
MW355.36 g/mol
LogP6.00
Rot. Bonds11

About 2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine

2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine (PubChem CID 150613789) has the molecular formula C18H31BrN2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine
PubChem CID150613789
Molecular FormulaC18H31BrN2
Molecular Weight355.36 g/mol
Exact Mass354.17
IUPAC Name2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine
SMILESCCCCCCN(CCCCCC)c1ccc(N)c(Br)c1
InChIInChI=1S/C18H31BrN2/c1-3-5-7-9-13-21(14-10-8-6-4-2)16-11-12-18(20)17(19)15-16/h11-12,15H,3-10,13-14,20H2,1-2H3
InChIKeyIULPJKTYUZLROK-UHFFFAOYSA-N
XLogP6.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

N,N-Diethyl-p-phenylenediamine
CID 7120
Benzenamine, 4-bromo-N,N-diethyl-
CID 16328
2-Bromo-N,N-dimethylaniline
CID 136527
3-Bromo-N,N-dimethylaniline
CID 140102
4-[(2-bromophenyl)diazenyl]-N,N-dimethylaniline
CID 4153146
2-Bromo-N-methylaniline
CID 334086
4-(4-Bromophenylazo)-N,N-diethylaniline
CID 2801794
3-Bromo-N-methylaniline
CID 7018299
{2-[(3-Bromophenyl)amino]ethyl}dimethylamine
CID 28581237
N-(4-bromophenyl)-N',N'-diethylpropane-1,3-diamine
CID 44399278
N-(3-bromophenyl)-N',N'-diethylpropane-1,3-diamine
CID 44399297
N-(2-bromophenyl)-N',N'-diethylpropane-1,3-diamine
CID 44399494

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine?
The IUPAC name of 2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine (CID 150613789) is 2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine.
What is the SMILES notation for 2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine?
The canonical SMILES for 2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine is CCCCCCN(CCCCCC)c1ccc(N)c(Br)c1.
What is the InChIKey of 2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine?
The InChIKey is IULPJKTYUZLROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BrN2/c1-3-5-7-9-13-21(14-10-8-6-4-2)16-11-12-18(20)17(19)15-16/h11-12,15H,3-10,13-14,20H2,1-2H3.
What are the key properties of 2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine?
2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine has a molecular weight of 355.36 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine is sourced from PubChem (CID 150613789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).