2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline

C16H16Cl3NO — CID 43759088

IUPAC2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
SMILESCOc1cc(C)ccc1C(C)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H16Cl3NO/c1-9-4-5-11(16(6-9)21-3)10(2)20-15-8-13(18)12(17)7-14(15)19/h4-8,10,20H,1-3H3
InChIKeyKSZOVJWTACQQJL-UHFFFAOYSA-N
MW344.67 g/mol
LogP6.14
Rot. Bonds4

About 2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline

2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline (PubChem CID 43759088) has the molecular formula C16H16Cl3NO and a molecular weight of 344.67 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
PubChem CID43759088
Molecular FormulaC16H16Cl3NO
Molecular Weight344.67 g/mol
Exact Mass343.03
IUPAC Name2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
SMILESCOc1cc(C)ccc1C(C)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H16Cl3NO/c1-9-4-5-11(16(6-9)21-3)10(2)20-15-8-13(18)12(17)7-14(15)19/h4-8,10,20H,1-3H3
InChIKeyKSZOVJWTACQQJL-UHFFFAOYSA-N
XLogP6.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.67
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]-4-methylaniline
CID 104726578
2,3-dichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 43772205
2-methoxy-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 43757835
N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-methylaniline
CID 43766137
2-bromo-N-[1-(2-methoxy-4-methylphenyl)ethyl]-4-methylaniline
CID 43757713
N-[1-(2-methoxy-4-methylphenyl)ethyl]-3-methylaniline
CID 43755641
2-chloro-N-[1-(2-methoxy-5-methylphenyl)ethyl]aniline
CID 43106627
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methoxy-5-methylaniline
CID 43761125
2-bromo-4-fluoro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 43772548
2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile
CID 43775126
2,4-dichloro-N-[1-(2,4-dimethoxyphenyl)ethyl]aniline
CID 43093470
2,5-dichloro-N-[1-(2,4-dimethoxyphenyl)ethyl]aniline
CID 43102294

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline?
The IUPAC name of 2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline (CID 43759088) is 2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline.
What is the SMILES notation for 2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline?
The canonical SMILES for 2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline is COc1cc(C)ccc1C(C)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline?
The InChIKey is KSZOVJWTACQQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NO/c1-9-4-5-11(16(6-9)21-3)10(2)20-15-8-13(18)12(17)7-14(15)19/h4-8,10,20H,1-3H3.
What are the key properties of 2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline?
2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline has a molecular weight of 344.67 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline is sourced from PubChem (CID 43759088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).