4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline

C14H12BrCl2N — CID 107619896

IUPAC4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline
SMILESCc1ccc(CNc2ccc(Br)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C14H12BrCl2N/c1-9-2-3-10(13(16)6-9)8-18-11-4-5-12(15)14(17)7-11/h2-7,18H,8H2,1H3
InChIKeyPSMQTXRVIDULET-UHFFFAOYSA-N
MW345.07 g/mol
LogP5.68
Rot. Bonds3

About 4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline

4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline (PubChem CID 107619896) has the molecular formula C14H12BrCl2N and a molecular weight of 345.07 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline
PubChem CID107619896
Molecular FormulaC14H12BrCl2N
Molecular Weight345.07 g/mol
Exact Mass342.95
IUPAC Name4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline
SMILESCc1ccc(CNc2ccc(Br)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C14H12BrCl2N/c1-9-2-3-10(13(16)6-9)8-18-11-4-5-12(15)14(17)7-11/h2-7,18H,8H2,1H3
InChIKeyPSMQTXRVIDULET-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.07
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-[(2-chloro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 106862738
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106862038
3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline
CID 107573899
3-bromo-N-[(2-chloro-4-methylphenyl)methyl]-5-methoxyaniline
CID 106863048
N-[4-[(2-bromo-4-methylphenyl)methylamino]-2-chlorophenyl]acetamide
CID 115556688
3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline
CID 114053891
5-[(4-bromo-2-chlorophenyl)methylamino]-2-methylphenol
CID 107699880
5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 106862578
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylaniline
CID 66160642
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline
CID 107364998
N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline
CID 113470978
2-bromo-N-[(2-chloro-4-methylphenyl)methyl]-4,6-difluoroaniline
CID 106862279

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline?
The IUPAC name of 4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline (CID 107619896) is 4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline is Cc1ccc(CNc2ccc(Br)c(Cl)c2)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline?
The InChIKey is PSMQTXRVIDULET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2N/c1-9-2-3-10(13(16)6-9)8-18-11-4-5-12(15)14(17)7-11/h2-7,18H,8H2,1H3.
What are the key properties of 4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline?
4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline has a molecular weight of 345.07 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline is sourced from PubChem (CID 107619896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).