2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline

C12H17BrClN — CID 104722862

IUPAC2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline
SMILESCc1cc(Br)c(NCCC(C)C)cc1Cl
InChIInChI=1S/C12H17BrClN/c1-8(2)4-5-15-12-7-11(14)9(3)6-10(12)13/h6-8,15H,4-5H2,1-3H3
InChIKeyAMFRSVIMPIZKPH-UHFFFAOYSA-N
MW290.63 g/mol
LogP4.87
Rot. Bonds4

About 2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline

2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline (PubChem CID 104722862) has the molecular formula C12H17BrClN and a molecular weight of 290.63 g/mol. Its IUPAC name is 2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline
PubChem CID104722862
Molecular FormulaC12H17BrClN
Molecular Weight290.63 g/mol
Exact Mass289.02
IUPAC Name2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline
SMILESCc1cc(Br)c(NCCC(C)C)cc1Cl
InChIInChI=1S/C12H17BrClN/c1-8(2)4-5-15-12-7-11(14)9(3)6-10(12)13/h6-8,15H,4-5H2,1-3H3
InChIKeyAMFRSVIMPIZKPH-UHFFFAOYSA-N
XLogP4.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)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-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine
CID 115554438
2-bromo-5-chloro-4-methyl-N-pent-4-ynylaniline
CID 104723520
2-bromo-5-chloro-4-methyl-N-(2-propoxyethyl)aniline
CID 106452481
2-bromo-5-chloro-N-(2-cyclopentylethyl)-4-methylaniline
CID 114191103
3-(2-bromo-5-chloro-4-methylanilino)-2-methylpropanamide
CID 104723467
2-bromo-5-chloro-4-methyl-N-[2-(trifluoromethoxy)ethyl]aniline
CID 113445488
2-bromo-N-butan-2-yl-5-chloro-4-methylaniline
CID 104722467
2-bromo-5-chloro-4-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 104723469
2-bromo-5-chloro-N-[(2-chlorophenyl)methyl]-4-methylaniline
CID 104722481
2-bromo-5-chloro-N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-methylaniline
CID 106438063
2-bromo-5-chloro-N-[1-(4-chlorophenyl)ethyl]-4-methylaniline
CID 104722475
1-(2-bromo-5-chloro-4-methylanilino)-3-ethoxypropan-2-ol
CID 113445450

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline?
The IUPAC name of 2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline (CID 104722862) is 2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline.
What is the SMILES notation for 2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline?
The canonical SMILES for 2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline is Cc1cc(Br)c(NCCC(C)C)cc1Cl.
What is the InChIKey of 2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline?
The InChIKey is AMFRSVIMPIZKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN/c1-8(2)4-5-15-12-7-11(14)9(3)6-10(12)13/h6-8,15H,4-5H2,1-3H3.
What are the key properties of 2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline?
2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline has a molecular weight of 290.63 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-4-methyl-N-(3-methylbutyl)aniline is sourced from PubChem (CID 104722862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).