2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline

C16H16Cl3NO — CID 54795888

IUPAC2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
SMILESCc1cc(OCCNc2ccc(Cl)cc2Cl)cc(C)c1Cl
InChIInChI=1S/C16H16Cl3NO/c1-10-7-13(8-11(2)16(10)19)21-6-5-20-15-4-3-12(17)9-14(15)18/h3-4,7-9,20H,5-6H2,1-2H3
InChIKeyGKUHMTDVRKJISO-UHFFFAOYSA-N
MW344.67 g/mol
LogP5.75
Rot. Bonds5

About 2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline

2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline (PubChem CID 54795888) has the molecular formula C16H16Cl3NO and a molecular weight of 344.67 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
PubChem CID54795888
Molecular FormulaC16H16Cl3NO
Molecular Weight344.67 g/mol
Exact Mass343.03
IUPAC Name2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
SMILESCc1cc(OCCNc2ccc(Cl)cc2Cl)cc(C)c1Cl
InChIInChI=1S/C16H16Cl3NO/c1-10-7-13(8-11(2)16(10)19)21-6-5-20-15-4-3-12(17)9-14(15)18/h3-4,7-9,20H,5-6H2,1-2H3
InChIKeyGKUHMTDVRKJISO-UHFFFAOYSA-N
XLogP5.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.67
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate
CID 18803235
methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
CID 18802563
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline
CID 54796773
5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid
CID 18802988
N'-(2,4-dichlorophenyl)-N-(3-methoxypropyl)ethane-1,2-diamine
CID 54806172
2,5-dichloro-4-methyl-N-(2-phenoxyethyl)aniline
CID 104726919
3-(2,4-dichloroanilino)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 109031081
5-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-methylaniline
CID 54798405
N-[2-(3-chlorophenoxy)ethyl]-2-methylaniline
CID 62572300
N-[2-(2,4-dichlorophenoxy)ethyl]-2,3-dimethylaniline
CID 54797951
methyl 5-chloro-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803242
N-(2,4-dichlorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 54806248

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline?
The IUPAC name of 2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline (CID 54795888) is 2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline.
What is the SMILES notation for 2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline?
The canonical SMILES for 2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline is Cc1cc(OCCNc2ccc(Cl)cc2Cl)cc(C)c1Cl.
What is the InChIKey of 2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline?
The InChIKey is GKUHMTDVRKJISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NO/c1-10-7-13(8-11(2)16(10)19)21-6-5-20-15-4-3-12(17)9-14(15)18/h3-4,7-9,20H,5-6H2,1-2H3.
What are the key properties of 2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline?
2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline has a molecular weight of 344.67 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline is sourced from PubChem (CID 54795888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).