3-phenylaniline

C12H11N — CID 16717

IUPAC3-phenylaniline
SMILESNc1cccc(-c2ccccc2)c1
InChIInChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2
InChIKeyMUNOBADFTHUUFG-UHFFFAOYSA-N
MW169.23 g/mol
LogP2.94
Rot. Bonds1

About 3-phenylaniline

3-phenylaniline (PubChem CID 16717) has the molecular formula C12H11N and a molecular weight of 169.23 g/mol. Its IUPAC name is 3-phenylaniline.

Molecular Properties

Compound Name3-phenylaniline
PubChem CID16717
Molecular FormulaC12H11N
Molecular Weight169.23 g/mol
Exact Mass169.09
IUPAC Name3-phenylaniline
SMILESNc1cccc(-c2ccccc2)c1
InChIInChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2
InChIKeyMUNOBADFTHUUFG-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 3-phenylaniline?
The IUPAC name of 3-phenylaniline (CID 16717) is 3-phenylaniline.
What is the SMILES notation for 3-phenylaniline?
The canonical SMILES for 3-phenylaniline is Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-phenylaniline?
The InChIKey is MUNOBADFTHUUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2.
What are the key properties of 3-phenylaniline?
3-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 3-phenylaniline is sourced from PubChem (CID 16717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).