2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline

C17H19BrClN — CID 107084108

IUPAC2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline
SMILESCCCCN(c1ccccc1)c1ccc(Cl)cc1CBr
InChIInChI=1S/C17H19BrClN/c1-2-3-11-20(16-7-5-4-6-8-16)17-10-9-15(19)12-14(17)13-18/h4-10,12H,2-3,11,13H2,1H3
InChIKeyBONQFDIAAOPYGF-UHFFFAOYSA-N
MW352.70 g/mol
LogP6.17
Rot. Bonds6

About 2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline

2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline (PubChem CID 107084108) has the molecular formula C17H19BrClN and a molecular weight of 352.70 g/mol. Its IUPAC name is 2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline.

Molecular Properties

Compound Name2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline
PubChem CID107084108
Molecular FormulaC17H19BrClN
Molecular Weight352.70 g/mol
Exact Mass351.04
IUPAC Name2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline
SMILESCCCCN(c1ccccc1)c1ccc(Cl)cc1CBr
InChIInChI=1S/C17H19BrClN/c1-2-3-11-20(16-7-5-4-6-8-16)17-10-9-15(19)12-14(17)13-18/h4-10,12H,2-3,11,13H2,1H3
InChIKeyBONQFDIAAOPYGF-UHFFFAOYSA-N
XLogP6.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.70
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline 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-butyl-3-chloro-N-phenylaniline
CID 23348476
N-butyl-2,4-difluoro-N-phenylaniline
CID 68652325
2-(2-aminoethyl)-4-chloro-N-ethyl-N-phenylaniline
CID 114860392
N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 107082448
N-butyl-N-phenylaniline;hydrobromide
CID 70419495
4-[(1R)-1-aminoethyl]-N-butyl-2-fluoro-N-phenylaniline
CID 64585981
1-[4-(N-butylanilino)-3-chlorophenyl]ethanone
CID 64584427
4-bromo-2-N-butyl-2-N-phenylbenzene-1,2-diamine
CID 65342200
1,4-bis(N-butylanilino)anthracene-9,10-dione
CID 71392978
2-(N-butylanilino)-5-methylbenzoic acid
CID 64586948
2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline
CID 107080090
2-(N-butylanilino)benzoic acid
CID 64586364

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline?
The IUPAC name of 2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline (CID 107084108) is 2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline.
What is the SMILES notation for 2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline?
The canonical SMILES for 2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline is CCCCN(c1ccccc1)c1ccc(Cl)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline?
The InChIKey is BONQFDIAAOPYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN/c1-2-3-11-20(16-7-5-4-6-8-16)17-10-9-15(19)12-14(17)13-18/h4-10,12H,2-3,11,13H2,1H3.
What are the key properties of 2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline?
2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline has a molecular weight of 352.70 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline is sourced from PubChem (CID 107084108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).