4-N-phenylbenzene-1,4-diamine

C12H12N2 — CID 7564

IUPAC4-N-phenylbenzene-1,4-diamine
SMILESNc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2
InChIKeyATGUVEKSASEFFO-UHFFFAOYSA-N
MW184.24 g/mol
LogP3.01
Rot. Bonds2

About 4-N-phenylbenzene-1,4-diamine

4-N-phenylbenzene-1,4-diamine (PubChem CID 7564) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-phenylbenzene-1,4-diamine
PubChem CID7564
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name4-N-phenylbenzene-1,4-diamine
SMILESNc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2
InChIKeyATGUVEKSASEFFO-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 4-N-phenylbenzene-1,4-diamine (CID 7564) is 4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-phenylbenzene-1,4-diamine is Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 4-N-phenylbenzene-1,4-diamine?
The InChIKey is ATGUVEKSASEFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2.
What are the key properties of 4-N-phenylbenzene-1,4-diamine?
4-N-phenylbenzene-1,4-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 4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 7564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).