5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline

C16H16BrCl2N — CID 63568192

IUPAC5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
SMILESCC(c1ccc(Cl)cc1)N(C)c1cc(Br)ccc1CCl
InChIInChI=1S/C16H16BrCl2N/c1-11(12-4-7-15(19)8-5-12)20(2)16-9-14(17)6-3-13(16)10-18/h3-9,11H,10H2,1-2H3
InChIKeyKAZGPOJLAHXTEE-UHFFFAOYSA-N
MW373.12 g/mol
LogP6.04
Rot. Bonds4

About 5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline

5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline (PubChem CID 63568192) has the molecular formula C16H16BrCl2N and a molecular weight of 373.12 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
PubChem CID63568192
Molecular FormulaC16H16BrCl2N
Molecular Weight373.12 g/mol
Exact Mass370.98
IUPAC Name5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
SMILESCC(c1ccc(Cl)cc1)N(C)c1cc(Br)ccc1CCl
InChIInChI=1S/C16H16BrCl2N/c1-11(12-4-7-15(19)8-5-12)20(2)16-9-14(17)6-3-13(16)10-18/h3-9,11H,10H2,1-2H3
InChIKeyKAZGPOJLAHXTEE-UHFFFAOYSA-N
XLogP6.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.12
LogP ≤ 56.04
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

5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
CID 114846633
5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride
CID 173377979
5-bromo-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 63541934
5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114846814
4-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-2,6-difluoro-N-methylaniline
CID 63565693
4-chloro-2-(chloromethyl)-N-methyl-N-propan-2-ylaniline
CID 114846318
3-(aminomethyl)-5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methylpyridin-2-amine
CID 62984905
5-bromo-2-(bromomethyl)-N-methyl-N-pentan-2-ylaniline
CID 107080465
3-(aminomethyl)-5-bromo-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
CID 102813927
5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 114846372
4-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-3-fluoro-N-methylpyridin-2-amine
CID 105383600
1-N-[1-(4-chlorophenyl)ethyl]-1-N,2-dimethylbenzene-1,4-diamine
CID 62979678

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline?
The IUPAC name of 5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline (CID 63568192) is 5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline?
The canonical SMILES for 5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline is CC(c1ccc(Cl)cc1)N(C)c1cc(Br)ccc1CCl.
What is the InChIKey of 5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline?
The InChIKey is KAZGPOJLAHXTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2N/c1-11(12-4-7-15(19)8-5-12)20(2)16-9-14(17)6-3-13(16)10-18/h3-9,11H,10H2,1-2H3.
What are the key properties of 5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline?
5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline has a molecular weight of 373.12 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline is sourced from PubChem (CID 63568192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).