2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline

C13H19BrClN — CID 107080090

IUPAC2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline
SMILESCCN(CC(C)C)c1ccc(Cl)cc1CBr
InChIInChI=1S/C13H19BrClN/c1-4-16(9-10(2)3)13-6-5-12(15)7-11(13)8-14/h5-7,10H,4,8-9H2,1-3H3
InChIKeyLMVSEUHYGZMQRH-UHFFFAOYSA-N
MW304.66 g/mol
LogP4.72
Rot. Bonds5

About 2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline

2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline (PubChem CID 107080090) has the molecular formula C13H19BrClN and a molecular weight of 304.66 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline
PubChem CID107080090
Molecular FormulaC13H19BrClN
Molecular Weight304.66 g/mol
Exact Mass303.04
IUPAC Name2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline
SMILESCCN(CC(C)C)c1ccc(Cl)cc1CBr
InChIInChI=1S/C13H19BrClN/c1-4-16(9-10(2)3)13-6-5-12(15)7-11(13)8-14/h5-7,10H,4,8-9H2,1-3H3
InChIKeyLMVSEUHYGZMQRH-UHFFFAOYSA-N
XLogP4.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)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-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 107081165
2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline
CID 107082189
4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline
CID 107080080
N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 107082448
2-(bromomethyl)-4-chloro-N-(2,2-difluoroethyl)-N-methylaniline
CID 107085166
2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline
CID 107079890
2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline
CID 114054619
5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline
CID 114846444
4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114846541
2-(2-aminobutyl)-4-chloro-N-ethyl-N-(2-ethylbutyl)aniline
CID 114861221
(1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol
CID 78939599
N-[2-(bromomethyl)-4-chlorophenyl]-1-ethyl-N-methylpiperidin-4-amine
CID 107082125

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline?
The IUPAC name of 2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline (CID 107080090) is 2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline?
The canonical SMILES for 2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline is CCN(CC(C)C)c1ccc(Cl)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline?
The InChIKey is LMVSEUHYGZMQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClN/c1-4-16(9-10(2)3)13-6-5-12(15)7-11(13)8-14/h5-7,10H,4,8-9H2,1-3H3.
What are the key properties of 2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline?
2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline has a molecular weight of 304.66 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline is sourced from PubChem (CID 107080090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).