4-bromo-3-methyl-N-(4-methylpentyl)aniline

C13H20BrN — CID 83155859

IUPAC4-bromo-3-methyl-N-(4-methylpentyl)aniline
SMILESCc1cc(NCCCC(C)C)ccc1Br
InChIInChI=1S/C13H20BrN/c1-10(2)5-4-8-15-12-6-7-13(14)11(3)9-12/h6-7,9-10,15H,4-5,8H2,1-3H3
InChIKeyDMGUFNYQWLSWQN-UHFFFAOYSA-N
MW270.21 g/mol
LogP4.61
Rot. Bonds5

About 4-bromo-3-methyl-N-(4-methylpentyl)aniline

4-bromo-3-methyl-N-(4-methylpentyl)aniline (PubChem CID 83155859) has the molecular formula C13H20BrN and a molecular weight of 270.21 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-(4-methylpentyl)aniline.

Molecular Properties

Compound Name4-bromo-3-methyl-N-(4-methylpentyl)aniline
PubChem CID83155859
Molecular FormulaC13H20BrN
Molecular Weight270.21 g/mol
Exact Mass269.08
IUPAC Name4-bromo-3-methyl-N-(4-methylpentyl)aniline
SMILESCc1cc(NCCCC(C)C)ccc1Br
InChIInChI=1S/C13H20BrN/c1-10(2)5-4-8-15-12-6-7-13(14)11(3)9-12/h6-7,9-10,15H,4-5,8H2,1-3H3
InChIKeyDMGUFNYQWLSWQN-UHFFFAOYSA-N
XLogP4.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-3-methyl-N-(4-methylpentyl)aniline 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

2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine
CID 63004629
3-bromo-4-chloro-N-(4-methylpentyl)aniline
CID 83155422
4-bromo-N-hexyl-3-methylaniline
CID 28877172
2-(4-bromo-3-methylanilino)-N-(3-methylbutyl)acetamide
CID 60671753
3,4-difluoro-N-(4-methylpentyl)aniline
CID 83155387
3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 107336186
4-bromo-N-ethyl-3-methylaniline;hydrochloride
CID 75530858
4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 28574797
N-(4-bromo-3-methylphenyl)-N',N'-diethylethane-1,2-diamine
CID 28574811
4-bromo-N-(2-ethoxyethyl)-3-methylaniline
CID 43387860
2-N-(4-bromo-3-methylphenyl)propane-1,2-diamine
CID 103387117
2-bromo-N-(4-methylpentyl)-5-(trifluoromethyl)aniline
CID 114042779

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-(4-methylpentyl)aniline?
The IUPAC name of 4-bromo-3-methyl-N-(4-methylpentyl)aniline (CID 83155859) is 4-bromo-3-methyl-N-(4-methylpentyl)aniline.
What is the SMILES notation for 4-bromo-3-methyl-N-(4-methylpentyl)aniline?
The canonical SMILES for 4-bromo-3-methyl-N-(4-methylpentyl)aniline is Cc1cc(NCCCC(C)C)ccc1Br.
What is the InChIKey of 4-bromo-3-methyl-N-(4-methylpentyl)aniline?
The InChIKey is DMGUFNYQWLSWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN/c1-10(2)5-4-8-15-12-6-7-13(14)11(3)9-12/h6-7,9-10,15H,4-5,8H2,1-3H3.
What are the key properties of 4-bromo-3-methyl-N-(4-methylpentyl)aniline?
4-bromo-3-methyl-N-(4-methylpentyl)aniline has a molecular weight of 270.21 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-(4-methylpentyl)aniline is sourced from PubChem (CID 83155859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).