4-chlorobenzene-1,3-diamine

C6H7ClN2 — CID 21209

IUPAC4-chlorobenzene-1,3-diamine
SMILESNc1ccc(Cl)c(N)c1
InChIInChI=1S/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2
InChIKeyZWUBBMDHSZDNTA-UHFFFAOYSA-N
MW142.59 g/mol
LogP1.50
Rot. Bonds

About 4-chlorobenzene-1,3-diamine

4-chlorobenzene-1,3-diamine (PubChem CID 21209) has the molecular formula C6H7ClN2 and a molecular weight of 142.59 g/mol. Its IUPAC name is 4-chlorobenzene-1,3-diamine.

Molecular Properties

Compound Name4-chlorobenzene-1,3-diamine
PubChem CID21209
Molecular FormulaC6H7ClN2
Molecular Weight142.59 g/mol
Exact Mass142.03
IUPAC Name4-chlorobenzene-1,3-diamine
SMILESNc1ccc(Cl)c(N)c1
InChIInChI=1S/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2
InChIKeyZWUBBMDHSZDNTA-UHFFFAOYSA-N
XLogP1.50
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.59
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzene-1,3-diamine?
The IUPAC name of 4-chlorobenzene-1,3-diamine (CID 21209) is 4-chlorobenzene-1,3-diamine.
What is the SMILES notation for 4-chlorobenzene-1,3-diamine?
The canonical SMILES for 4-chlorobenzene-1,3-diamine is Nc1ccc(Cl)c(N)c1.
What is the InChIKey of 4-chlorobenzene-1,3-diamine?
The InChIKey is ZWUBBMDHSZDNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2.
What are the key properties of 4-chlorobenzene-1,3-diamine?
4-chlorobenzene-1,3-diamine has a molecular weight of 142.59 g/mol, XLogP of 1.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzene-1,3-diamine is sourced from PubChem (CID 21209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).