3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline

C15H14Cl3N — CID 43755615

IUPAC3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
SMILESCc1cccc(NC(C)c2ccc(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C15H14Cl3N/c1-9-4-3-5-11(8-9)19-10(2)12-6-7-13(16)15(18)14(12)17/h3-8,10,19H,1-2H3
InChIKeyUBCLJAOJNGGWBE-UHFFFAOYSA-N
MW314.64 g/mol
LogP6.13
Rot. Bonds3

About 3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline

3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline (PubChem CID 43755615) has the molecular formula C15H14Cl3N and a molecular weight of 314.64 g/mol. Its IUPAC name is 3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline.

Molecular Properties

Compound Name3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
PubChem CID43755615
Molecular FormulaC15H14Cl3N
Molecular Weight314.64 g/mol
Exact Mass313.02
IUPAC Name3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
SMILESCc1cccc(NC(C)c2ccc(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C15H14Cl3N/c1-9-4-3-5-11(8-9)19-10(2)12-6-7-13(16)15(18)14(12)17/h3-8,10,19H,1-2H3
InChIKeyUBCLJAOJNGGWBE-UHFFFAOYSA-N
XLogP6.13
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 ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,3-dichlorophenyl)ethyl]-3-methylaniline
CID 114079472
3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43762854
3-(methoxymethyl)-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43778856
N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 81369437
2-chloro-6-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 66252833
N-[1-(2-methoxy-4-methylphenyl)ethyl]-3-methylaniline
CID 43755641
2-chloro-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43763076
N-[3-[1-(2,3-dichlorophenyl)ethylamino]phenyl]acetamide
CID 103930892
N-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43788569
5-chloro-2-fluoro-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43775999
3-methyl-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline
CID 115975807
4-propyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43769073

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline?
The IUPAC name of 3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline (CID 43755615) is 3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline.
What is the SMILES notation for 3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline?
The canonical SMILES for 3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline is Cc1cccc(NC(C)c2ccc(Cl)c(Cl)c2Cl)c1.
What is the InChIKey of 3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline?
The InChIKey is UBCLJAOJNGGWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3N/c1-9-4-3-5-11(8-9)19-10(2)12-6-7-13(16)15(18)14(12)17/h3-8,10,19H,1-2H3.
What are the key properties of 3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline?
3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline has a molecular weight of 314.64 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline is sourced from PubChem (CID 43755615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).