3-N-phenylbenzene-1,3-diamine

C12H12N2 — CID 685629

IUPAC3-N-phenylbenzene-1,3-diamine
SMILESNc1cccc(Nc2ccccc2)c1
InChIInChI=1S/C12H12N2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H,13H2
InChIKeyVJTZHXQAZLGBHV-UHFFFAOYSA-N
MW184.24 g/mol
LogP3.01
Rot. Bonds2

About 3-N-phenylbenzene-1,3-diamine

3-N-phenylbenzene-1,3-diamine (PubChem CID 685629) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-N-phenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-phenylbenzene-1,3-diamine
PubChem CID685629
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name3-N-phenylbenzene-1,3-diamine
SMILESNc1cccc(Nc2ccccc2)c1
InChIInChI=1S/C12H12N2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H,13H2
InChIKeyVJTZHXQAZLGBHV-UHFFFAOYSA-N
XLogP3.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-N-phenylbenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-phenylbenzene-1,3-diamine?
The IUPAC name of 3-N-phenylbenzene-1,3-diamine (CID 685629) is 3-N-phenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-phenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-phenylbenzene-1,3-diamine is Nc1cccc(Nc2ccccc2)c1.
What is the InChIKey of 3-N-phenylbenzene-1,3-diamine?
The InChIKey is VJTZHXQAZLGBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H,13H2.
What are the key properties of 3-N-phenylbenzene-1,3-diamine?
3-N-phenylbenzene-1,3-diamine has a molecular weight of 184.24 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-phenylbenzene-1,3-diamine is sourced from PubChem (CID 685629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).