4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine

C13H13ClN4 — CID 20545497

IUPAC4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine
SMILESCc1cc(/N=N/c2ccc(Cl)cc2)c(N)cc1N
InChIInChI=1S/C13H13ClN4/c1-8-6-13(12(16)7-11(8)15)18-17-10-4-2-9(14)3-5-10/h2-7H,15-16H2,1H3/b18-17+
InChIKeyKIFKKABETCXKAL-ISLYRVAYSA-N
MW260.73 g/mol
LogP4.23
Rot. Bonds2

About 4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine

4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine (PubChem CID 20545497) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine
PubChem CID20545497
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine
SMILESCc1cc(/N=N/c2ccc(Cl)cc2)c(N)cc1N
InChIInChI=1S/C13H13ClN4/c1-8-6-13(12(16)7-11(8)15)18-17-10-4-2-9(14)3-5-10/h2-7H,15-16H2,1H3/b18-17+
InChIKeyKIFKKABETCXKAL-ISLYRVAYSA-N
XLogP4.23
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine?
The IUPAC name of 4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine (CID 20545497) is 4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine.
What is the SMILES notation for 4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine?
The canonical SMILES for 4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine is Cc1cc(/N=N/c2ccc(Cl)cc2)c(N)cc1N.
What is the InChIKey of 4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine?
The InChIKey is KIFKKABETCXKAL-ISLYRVAYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-8-6-13(12(16)7-11(8)15)18-17-10-4-2-9(14)3-5-10/h2-7H,15-16H2,1H3/b18-17+.
What are the key properties of 4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine?
4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine has a molecular weight of 260.73 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)diazenyl]-6-methylbenzene-1,3-diamine is sourced from PubChem (CID 20545497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).