2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline

C15H14Cl3N — CID 43773692

IUPAC2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline
SMILESCc1ccc(CNc2c(Cl)cc(Cl)cc2Cl)cc1C
InChIInChI=1S/C15H14Cl3N/c1-9-3-4-11(5-10(9)2)8-19-15-13(17)6-12(16)7-14(15)18/h3-7,19H,8H2,1-2H3
InChIKeyWWPKILOOZDDLQT-UHFFFAOYSA-N
MW314.64 g/mol
LogP5.88
Rot. Bonds3

About 2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline

2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline (PubChem CID 43773692) has the molecular formula C15H14Cl3N and a molecular weight of 314.64 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline
PubChem CID43773692
Molecular FormulaC15H14Cl3N
Molecular Weight314.64 g/mol
Exact Mass313.02
IUPAC Name2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline
SMILESCc1ccc(CNc2c(Cl)cc(Cl)cc2Cl)cc1C
InChIInChI=1S/C15H14Cl3N/c1-9-3-4-11(5-10(9)2)8-19-15-13(17)6-12(16)7-14(15)18/h3-7,19H,8H2,1-2H3
InChIKeyWWPKILOOZDDLQT-UHFFFAOYSA-N
XLogP5.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.64
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-dichloro-N-[(3,4-dimethylphenyl)methyl]aniline
CID 43757200
N-[(3-chloro-4-methylphenyl)methyl]-2,4,6-trimethylaniline
CID 106816595
2,6-dichloro-4-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 83076631
2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-methylpyridin-3-amine
CID 65489501
2,6-dichloro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 65468543
N-[(3,4-dimethylphenyl)methyl]-2,6-diethylaniline
CID 63490881
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106
4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine
CID 115125234
2-chloro-N-[(3,4-dimethylphenyl)methyl]-4-iodoaniline
CID 43788803
N-[(4-chloro-3-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818227
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
2,4,6-trichloro-N-[(3,5-difluorophenyl)methyl]aniline
CID 105402948

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline?
The IUPAC name of 2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline (CID 43773692) is 2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline.
What is the SMILES notation for 2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline?
The canonical SMILES for 2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline is Cc1ccc(CNc2c(Cl)cc(Cl)cc2Cl)cc1C.
What is the InChIKey of 2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline?
The InChIKey is WWPKILOOZDDLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3N/c1-9-3-4-11(5-10(9)2)8-19-15-13(17)6-12(16)7-14(15)18/h3-7,19H,8H2,1-2H3.
What are the key properties of 2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline?
2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline has a molecular weight of 314.64 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline is sourced from PubChem (CID 43773692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).