1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine

C13H14ClN3 — CID 54794972

IUPAC1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine
SMILESCc1ccc(Cl)cc1Nc1ccc(N)cc1N
InChIInChI=1S/C13H14ClN3/c1-8-2-3-9(14)6-13(8)17-12-5-4-10(15)7-11(12)16/h2-7,17H,15-16H2,1H3
InChIKeyVXRUTJNUWDNHIK-UHFFFAOYSA-N
MW247.73 g/mol
LogP3.56
Rot. Bonds2

About 1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine

1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine (PubChem CID 54794972) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine
PubChem CID54794972
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine
SMILESCc1ccc(Cl)cc1Nc1ccc(N)cc1N
InChIInChI=1S/C13H14ClN3/c1-8-2-3-9(14)6-13(8)17-12-5-4-10(15)7-11(12)16/h2-7,17H,15-16H2,1H3
InChIKeyVXRUTJNUWDNHIK-UHFFFAOYSA-N
XLogP3.56
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067539
4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067533
4-chloro-1-N-(2,5-dimethylphenyl)benzene-1,2-diamine
CID 29067167
1-N-(5-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 43805872
1-N-(5-chloro-2-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 63403125
2-chloro-4-N-(5-chloro-2-methylphenyl)-5-methylbenzene-1,4-diamine
CID 115554524
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine
CID 63401990
4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine
CID 62590138
1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 29066657
3-N-(5-chloro-2-methylphenyl)-5-methylbenzene-1,3-diamine
CID 112647073
1-N-(4-chloro-2-iodophenyl)-2-methylbenzene-1,4-diamine
CID 107634251
4-chloro-2-N-[2-methyl-5-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 115469106

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine?
The IUPAC name of 1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine (CID 54794972) is 1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine.
What is the SMILES notation for 1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine?
The canonical SMILES for 1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine is Cc1ccc(Cl)cc1Nc1ccc(N)cc1N.
What is the InChIKey of 1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine?
The InChIKey is VXRUTJNUWDNHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c1-8-2-3-9(14)6-13(8)17-12-5-4-10(15)7-11(12)16/h2-7,17H,15-16H2,1H3.
What are the key properties of 1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine?
1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine has a molecular weight of 247.73 g/mol, XLogP of 3.56, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-chloro-2-methylphenyl)benzene-1,2,4-triamine is sourced from PubChem (CID 54794972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).