2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline

C15H14Cl3N — CID 63419324

IUPAC2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline
SMILESCc1cc(C)cc(CNc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C15H14Cl3N/c1-9-3-10(2)5-11(4-9)8-19-15-7-13(17)12(16)6-14(15)18/h3-7,19H,8H2,1-2H3
InChIKeyOWJQDFFMDXSMFK-UHFFFAOYSA-N
MW314.64 g/mol
LogP5.88
Rot. Bonds3

About 2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline

2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline (PubChem CID 63419324) has the molecular formula C15H14Cl3N and a molecular weight of 314.64 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline
PubChem CID63419324
Molecular FormulaC15H14Cl3N
Molecular Weight314.64 g/mol
Exact Mass313.02
IUPAC Name2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline
SMILESCc1cc(C)cc(CNc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C15H14Cl3N/c1-9-3-10(2)5-11(4-9)8-19-15-7-13(17)12(16)6-14(15)18/h3-7,19H,8H2,1-2H3
InChIKeyOWJQDFFMDXSMFK-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

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63428335
4-[(2,4,5-trichloroanilino)methyl]phenol
CID 28536282
4-chloro-N-[(3,5-dimethylphenyl)methyl]-2-fluoroaniline
CID 55026237
2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43644783
2,4,5-trichloro-N-(furan-3-ylmethyl)aniline
CID 63203660
2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol
CID 63419363
2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline
CID 29266547
2-chloro-N-[(3,5-dimethylphenyl)methyl]-6-methylaniline
CID 66253245
2,5-dichloro-N-[(4-fluorophenyl)methyl]-4-methylaniline
CID 113445808
N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726041
2,5-dichloro-4-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104726372
[4-[(2,5-dichloro-4-methylanilino)methyl]phenyl]methanol
CID 115969675

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline?
The IUPAC name of 2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline (CID 63419324) is 2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline.
What is the SMILES notation for 2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline?
The canonical SMILES for 2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline is Cc1cc(C)cc(CNc2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline?
The InChIKey is OWJQDFFMDXSMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3N/c1-9-3-10(2)5-11(4-9)8-19-15-7-13(17)12(16)6-14(15)18/h3-7,19H,8H2,1-2H3.
What are the key properties of 2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline?
2,4,5-trichloro-N-[(3,5-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 2,4,5-trichloro-N-[(3,5-dimethylphenyl)methyl]aniline is sourced from PubChem (CID 63419324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).