2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine

C15H15Cl3N2 — CID 115554408

IUPAC2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H15Cl3N2/c1-8-5-14(19)13(18)7-15(8)20-9(2)11-4-3-10(16)6-12(11)17/h3-7,9,20H,19H2,1-2H3
InChIKeyLEOCWINMRAUDAF-UHFFFAOYSA-N
MW329.66 g/mol
LogP5.71
Rot. Bonds3

About 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine

2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine (PubChem CID 115554408) has the molecular formula C15H15Cl3N2 and a molecular weight of 329.66 g/mol. Its IUPAC name is 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine
PubChem CID115554408
Molecular FormulaC15H15Cl3N2
Molecular Weight329.66 g/mol
Exact Mass328.03
IUPAC Name2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H15Cl3N2/c1-8-5-14(19)13(18)7-15(8)20-9(2)11-4-3-10(16)6-12(11)17/h3-7,9,20H,19H2,1-2H3
InChIKeyLEOCWINMRAUDAF-UHFFFAOYSA-N
XLogP5.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.66
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-methyl-4-N-[1-(4-methylphenyl)ethyl]benzene-1,4-diamine
CID 115554734
N-[1-(2,4-dichlorophenyl)ethyl]-4-ethoxy-2-methylaniline
CID 63451092
2-chloro-4-N-(5-chloro-2-methylphenyl)-5-methylbenzene-1,4-diamine
CID 115554524
2-N-[1-(2,4-dichlorophenyl)ethyl]-3,4-difluorobenzene-1,2-diamine
CID 62533657
2-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylaniline
CID 82761651
4-bromo-2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43347271
2,4-dichloro-N-[1-(2,4-dimethylphenyl)ethyl]aniline
CID 43105982
4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 80765341
3,5-dichloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43099454
2,4-dibromo-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43683199
3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]pyridin-4-amine
CID 79840895
2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 63520103

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine (CID 115554408) is 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine is Cc1cc(N)c(Cl)cc1NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine?
The InChIKey is LEOCWINMRAUDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3N2/c1-8-5-14(19)13(18)7-15(8)20-9(2)11-4-3-10(16)6-12(11)17/h3-7,9,20H,19H2,1-2H3.
What are the key properties of 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine?
2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine has a molecular weight of 329.66 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 115554408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).