2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine

C12H12ClN3 — CID 84697272

IUPAC2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine
SMILESCc1cccc(Nc2ccnc(Cl)c2N)c1
InChIInChI=1S/C12H12ClN3/c1-8-3-2-4-9(7-8)16-10-5-6-15-12(13)11(10)14/h2-7H,14H2,1H3,(H,15,16)
InChIKeyZTXJGAHKLKZXGQ-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.37
Rot. Bonds2

About 2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine

2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine (PubChem CID 84697272) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine
PubChem CID84697272
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine
SMILESCc1cccc(Nc2ccnc(Cl)c2N)c1
InChIInChI=1S/C12H12ClN3/c1-8-3-2-4-9(7-8)16-10-5-6-15-12(13)11(10)14/h2-7H,14H2,1H3,(H,15,16)
InChIKeyZTXJGAHKLKZXGQ-UHFFFAOYSA-N
XLogP3.37
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine?
The IUPAC name of 2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine (CID 84697272) is 2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine.
What is the SMILES notation for 2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine?
The canonical SMILES for 2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine is Cc1cccc(Nc2ccnc(Cl)c2N)c1.
What is the InChIKey of 2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine?
The InChIKey is ZTXJGAHKLKZXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c1-8-3-2-4-9(7-8)16-10-5-6-15-12(13)11(10)14/h2-7H,14H2,1H3,(H,15,16).
What are the key properties of 2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine?
2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine has a molecular weight of 233.70 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-(3-methylphenyl)pyridine-3,4-diamine is sourced from PubChem (CID 84697272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).