2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline

C14H11Cl4N — CID 43772671

IUPAC2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline
SMILESCc1ccc(NCc2c(Cl)ccc(Cl)c2Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl4N/c1-8-2-5-13(12(17)6-8)19-7-9-10(15)3-4-11(16)14(9)18/h2-6,19H,7H2,1H3
InChIKeyQERYECYTEOJHNJ-UHFFFAOYSA-N
MW335.06 g/mol
LogP6.22
Rot. Bonds3

About 2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline

2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline (PubChem CID 43772671) has the molecular formula C14H11Cl4N and a molecular weight of 335.06 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline
PubChem CID43772671
Molecular FormulaC14H11Cl4N
Molecular Weight335.06 g/mol
Exact Mass332.96
IUPAC Name2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline
SMILESCc1ccc(NCc2c(Cl)ccc(Cl)c2Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl4N/c1-8-2-5-13(12(17)6-8)19-7-9-10(15)3-4-11(16)14(9)18/h2-6,19H,7H2,1H3
InChIKeyQERYECYTEOJHNJ-UHFFFAOYSA-N
XLogP6.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.06
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2,6-difluorophenyl)methyl]-4-methylaniline
CID 28967830
2-chloro-N-[(5-iodofuran-2-yl)methyl]-4-methylaniline
CID 43772647
2-chloro-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylaniline
CID 114841500
N'-(2-chloro-4-methylphenyl)ethane-1,2-diamine
CID 82504176
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-5-methylaniline
CID 28879400
N-[(3-bromothiophen-2-yl)methyl]-2-chloro-4-methylaniline
CID 63488835
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4-methylaniline
CID 43647053
2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43763353
2-chloro-4-methyl-N-propan-2-ylaniline
CID 28876969
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
2-chloro-4-methyl-N-pentan-3-ylaniline
CID 28967739
4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 107609889

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The IUPAC name of 2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline (CID 43772671) is 2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline.
What is the SMILES notation for 2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The canonical SMILES for 2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline is Cc1ccc(NCc2c(Cl)ccc(Cl)c2Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The InChIKey is QERYECYTEOJHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl4N/c1-8-2-5-13(12(17)6-8)19-7-9-10(15)3-4-11(16)14(9)18/h2-6,19H,7H2,1H3.
What are the key properties of 2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline?
2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline has a molecular weight of 335.06 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline is sourced from PubChem (CID 43772671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).