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

C12H17BrClN — CID 83155422

IUPAC3-bromo-4-chloro-N-(4-methylpentyl)aniline
SMILESCC(C)CCCNc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H17BrClN/c1-9(2)4-3-7-15-10-5-6-12(14)11(13)8-10/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyREBQSZIXFOGBJN-UHFFFAOYSA-N
MW290.63 g/mol
LogP4.95
Rot. Bonds5

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

3-bromo-4-chloro-N-(4-methylpentyl)aniline (PubChem CID 83155422) has the molecular formula C12H17BrClN and a molecular weight of 290.63 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(4-methylpentyl)aniline.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(4-methylpentyl)aniline
PubChem CID83155422
Molecular FormulaC12H17BrClN
Molecular Weight290.63 g/mol
Exact Mass289.02
IUPAC Name3-bromo-4-chloro-N-(4-methylpentyl)aniline
SMILESCC(C)CCCNc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H17BrClN/c1-9(2)4-3-7-15-10-5-6-12(14)11(13)8-10/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyREBQSZIXFOGBJN-UHFFFAOYSA-N
XLogP4.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-chloro-N-(3-fluoropropyl)aniline
CID 81107325
4-bromo-3-methyl-N-(4-methylpentyl)aniline
CID 83155859
4-chloro-N-(4-methylpentyl)-3-(trifluoromethyl)aniline
CID 83155392
3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 107336186
2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine
CID 63004629
N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine
CID 107445847
3,4-difluoro-N-(4-methylpentyl)aniline
CID 83155387
3-bromo-4-chloro-N-ethylaniline;hydrochloride
CID 68626677
N-(4-methylpentyl)-1-benzothiophen-5-amine
CID 83156262
3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide
CID 106612008
2,4-dichloro-N-(4-methylpentyl)aniline
CID 83155981
3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline
CID 63490012

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(4-methylpentyl)aniline?
The IUPAC name of 3-bromo-4-chloro-N-(4-methylpentyl)aniline (CID 83155422) is 3-bromo-4-chloro-N-(4-methylpentyl)aniline.
What is the SMILES notation for 3-bromo-4-chloro-N-(4-methylpentyl)aniline?
The canonical SMILES for 3-bromo-4-chloro-N-(4-methylpentyl)aniline is CC(C)CCCNc1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-(4-methylpentyl)aniline?
The InChIKey is REBQSZIXFOGBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN/c1-9(2)4-3-7-15-10-5-6-12(14)11(13)8-10/h5-6,8-9,15H,3-4,7H2,1-2H3.
What are the key properties of 3-bromo-4-chloro-N-(4-methylpentyl)aniline?
3-bromo-4-chloro-N-(4-methylpentyl)aniline has a molecular weight of 290.63 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(4-methylpentyl)aniline is sourced from PubChem (CID 83155422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).