2-bromo-4-(chloromethyl)-N-ethyl-N-phenylaniline

C15H15BrClN — CID 114062458

IUPAC2-bromo-4-(chloromethyl)-N-ethyl-N-phenylaniline
SMILESCCN(c1ccccc1)c1ccc(CCl)cc1Br
InChIInChI=1S/C15H15BrClN/c1-2-18(13-6-4-3-5-7-13)15-9-8-12(11-17)10-14(15)16/h3-10H,2,11H2,1H3
InChIKeyJNUJQBNSGLPLCT-UHFFFAOYSA-N
MW324.65 g/mol
LogP5.35
Rot. Bonds4

About 2-bromo-4-(chloromethyl)-N-ethyl-N-phenylaniline

2-bromo-4-(chloromethyl)-N-ethyl-N-phenylaniline (PubChem CID 114062458) has the molecular formula C15H15BrClN and a molecular weight of 324.65 g/mol. Its IUPAC name is 2-bromo-4-(chloromethyl)-N-ethyl-N-phenylaniline.

Molecular Properties

Compound Name2-bromo-4-(chloromethyl)-N-ethyl-N-phenylaniline
PubChem CID114062458
Molecular FormulaC15H15BrClN
Molecular Weight324.65 g/mol
Exact Mass323.01
IUPAC Name2-bromo-4-(chloromethyl)-N-ethyl-N-phenylaniline
SMILESCCN(c1ccccc1)c1ccc(CCl)cc1Br
InChIInChI=1S/C15H15BrClN/c1-2-18(13-6-4-3-5-7-13)15-9-8-12(11-17)10-14(15)16/h3-10H,2,11H2,1H3
InChIKeyJNUJQBNSGLPLCT-UHFFFAOYSA-N
XLogP5.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.65
LogP ≤ 55.35
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

(1R)-1-[3-bromo-4-(N-ethylanilino)phenyl]ethanol
CID 55185186
4-[(1R)-1-aminoethyl]-2-bromo-N-ethyl-N-phenylaniline
CID 55191001
4-(aminomethyl)-2-chloro-N-ethyl-N-phenylaniline
CID 78924406
4-(chloromethyl)-N-ethyl-2-methyl-N-(2-methylphenyl)aniline
CID 63540061
2-(bromomethyl)-N-ethyl-4-fluoro-N-phenylaniline
CID 107079476
4-(2-aminoethyl)-2-chloro-N-ethyl-N-phenylaniline
CID 81166285
4-(chloromethyl)-N,2-dimethyl-N-phenylaniline
CID 55221919
3-chloro-2-(chloromethyl)-N-ethyl-N-phenylaniline
CID 28946393
2-(chloromethyl)-N-ethyl-N-phenylquinolin-4-amine
CID 63445504
3-chloro-5-(chloromethyl)-N-ethyl-N-phenylpyridin-2-amine
CID 63445549
2-chloro-4-(chloromethyl)-N-ethyl-N-(2-fluorophenyl)aniline
CID 81151857
3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid
CID 82800688

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(chloromethyl)-N-ethyl-N-phenylaniline?
The IUPAC name of 2-bromo-4-(chloromethyl)-N-ethyl-N-phenylaniline (CID 114062458) is 2-bromo-4-(chloromethyl)-N-ethyl-N-phenylaniline.
What is the SMILES notation for 2-bromo-4-(chloromethyl)-N-ethyl-N-phenylaniline?
The canonical SMILES for 2-bromo-4-(chloromethyl)-N-ethyl-N-phenylaniline is CCN(c1ccccc1)c1ccc(CCl)cc1Br.
What is the InChIKey of 2-bromo-4-(chloromethyl)-N-ethyl-N-phenylaniline?
The InChIKey is JNUJQBNSGLPLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN/c1-2-18(13-6-4-3-5-7-13)15-9-8-12(11-17)10-14(15)16/h3-10H,2,11H2,1H3.
What are the key properties of 2-bromo-4-(chloromethyl)-N-ethyl-N-phenylaniline?
2-bromo-4-(chloromethyl)-N-ethyl-N-phenylaniline has a molecular weight of 324.65 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(chloromethyl)-N-ethyl-N-phenylaniline is sourced from PubChem (CID 114062458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).