4-phenylaniline

C12H11N — CID 7102

IUPAC4-phenylaniline
SMILESNc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2
InChIKeyDMVOXQPQNTYEKQ-UHFFFAOYSA-N
MW169.23 g/mol
LogP2.94
Rot. Bonds1

About 4-phenylaniline

4-phenylaniline (PubChem CID 7102) has the molecular formula C12H11N and a molecular weight of 169.23 g/mol. Its IUPAC name is 4-phenylaniline.

Molecular Properties

Compound Name4-phenylaniline
PubChem CID7102
Molecular FormulaC12H11N
Molecular Weight169.23 g/mol
Exact Mass169.09
IUPAC Name4-phenylaniline
SMILESNc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2
InChIKeyDMVOXQPQNTYEKQ-UHFFFAOYSA-N
XLogP2.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-phenylaniline?
The IUPAC name of 4-phenylaniline (CID 7102) is 4-phenylaniline.
What is the SMILES notation for 4-phenylaniline?
The canonical SMILES for 4-phenylaniline is Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenylaniline?
The InChIKey is DMVOXQPQNTYEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2.
What are the key properties of 4-phenylaniline?
4-phenylaniline has a molecular weight of 169.23 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylaniline is sourced from PubChem (CID 7102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).