2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline

C16H17BrClN — CID 107079222

IUPAC2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline
SMILESCCN(c1ccccc1C)c1cccc(Cl)c1CBr
InChIInChI=1S/C16H17BrClN/c1-3-19(15-9-5-4-7-12(15)2)16-10-6-8-14(18)13(16)11-17/h4-10H,3,11H2,1-2H3
InChIKeyQINDWFOWGLVFFW-UHFFFAOYSA-N
MW338.68 g/mol
LogP5.70
Rot. Bonds4

About 2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline

2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline (PubChem CID 107079222) has the molecular formula C16H17BrClN and a molecular weight of 338.68 g/mol. Its IUPAC name is 2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline
PubChem CID107079222
Molecular FormulaC16H17BrClN
Molecular Weight338.68 g/mol
Exact Mass337.02
IUPAC Name2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline
SMILESCCN(c1ccccc1C)c1cccc(Cl)c1CBr
InChIInChI=1S/C16H17BrClN/c1-3-19(15-9-5-4-7-12(15)2)16-10-6-8-14(18)13(16)11-17/h4-10H,3,11H2,1-2H3
InChIKeyQINDWFOWGLVFFW-UHFFFAOYSA-N
XLogP5.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.68
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-ethyl-2-(methylaminomethyl)-N-(2-methylphenyl)aniline
CID 43280695
3-chloro-1-N-ethyl-1-N-(2-methylphenyl)benzene-1,2-diamine
CID 104833908
3-chloro-N-ethyl-N-(2-methylphenyl)-2-nitroaniline
CID 104838684
2-chloro-1-N-ethyl-1-N-(2-methylphenyl)benzene-1,4-diamine
CID 29039749
3-chloro-2-(chloromethyl)-N-ethyl-N-phenylaniline
CID 28946393
2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline
CID 107082621
ethane;N-ethyl-2-methyl-N-(3-methylphenyl)aniline
CID 142266780
5-bromo-3-chloro-N-ethyl-N-(2-methylphenyl)pyridin-2-amine
CID 103583130
4-(2-aminoethyl)-2-chloro-N-ethyl-N-(2-methylphenyl)aniline
CID 81165834
(1S)-1-[3-chloro-4-(N-ethyl-2-methylanilino)phenyl]ethanol
CID 78944650
4-(chloromethyl)-N-ethyl-2-methyl-N-(2-methylphenyl)aniline
CID 63540061
N-(2,3-dimethylphenyl)-N-ethyl-2,3-dimethylaniline;hydrochloride
CID 174691436

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline?
The IUPAC name of 2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline (CID 107079222) is 2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline?
The canonical SMILES for 2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline is CCN(c1ccccc1C)c1cccc(Cl)c1CBr.
What is the InChIKey of 2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline?
The InChIKey is QINDWFOWGLVFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN/c1-3-19(15-9-5-4-7-12(15)2)16-10-6-8-14(18)13(16)11-17/h4-10H,3,11H2,1-2H3.
What are the key properties of 2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline?
2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline has a molecular weight of 338.68 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline is sourced from PubChem (CID 107079222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).