2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline

C17H19BrClN — CID 103478270

IUPAC2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline
SMILESCC(C)Cc1ccc(CNc2cccc(Cl)c2Br)cc1
InChIInChI=1S/C17H19BrClN/c1-12(2)10-13-6-8-14(9-7-13)11-20-16-5-3-4-15(19)17(16)18/h3-9,12,20H,10-11H2,1-2H3
InChIKeyQXVLUELSEOVAPL-UHFFFAOYSA-N
MW352.70 g/mol
LogP5.91
Rot. Bonds5

About 2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline

2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline (PubChem CID 103478270) has the molecular formula C17H19BrClN and a molecular weight of 352.70 g/mol. Its IUPAC name is 2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline
PubChem CID103478270
Molecular FormulaC17H19BrClN
Molecular Weight352.70 g/mol
Exact Mass351.04
IUPAC Name2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline
SMILESCC(C)Cc1ccc(CNc2cccc(Cl)c2Br)cc1
InChIInChI=1S/C17H19BrClN/c1-12(2)10-13-6-8-14(9-7-13)11-20-16-5-3-4-15(19)17(16)18/h3-9,12,20H,10-11H2,1-2H3
InChIKeyQXVLUELSEOVAPL-UHFFFAOYSA-N
XLogP5.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.70
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]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

N-benzyl-2-bromo-3-chloroaniline
CID 103477865
2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid
CID 103480482
4-[(2-bromo-3-chloroanilino)methyl]benzoic acid
CID 103478689
2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline
CID 103478097
2-bromo-3-chloro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 103478067
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
CID 103478325
N'-(2-bromo-3-chlorophenyl)-2-methylpropane-1,3-diamine
CID 130604497
3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 104834390
2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline
CID 103477918
2-bromo-3-chloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 103478945
2-bromo-3-chloro-N-propan-2-ylaniline
CID 103478632
2,3-dichloro-N-[2-[4-(2-methylpropyl)phenyl]propyl]aniline
CID 54852650

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline?
The IUPAC name of 2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline (CID 103478270) is 2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline.
What is the SMILES notation for 2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline?
The canonical SMILES for 2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline is CC(C)Cc1ccc(CNc2cccc(Cl)c2Br)cc1.
What is the InChIKey of 2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline?
The InChIKey is QXVLUELSEOVAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN/c1-12(2)10-13-6-8-14(9-7-13)11-20-16-5-3-4-15(19)17(16)18/h3-9,12,20H,10-11H2,1-2H3.
What are the key properties of 2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline?
2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline has a molecular weight of 352.70 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline is sourced from PubChem (CID 103478270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).