2-(3-aminophenyl)acetonitrile

C8H8N2 — CID 4847850

IUPAC2-(3-aminophenyl)acetonitrile
SMILESN#CCc1cccc(N)c1
InChIInChI=1S/C8H8N2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4,10H2
InChIKeyYIZRGZCXUWSHLN-UHFFFAOYSA-N
MW132.17 g/mol
LogP1.33
Rot. Bonds1

About 2-(3-aminophenyl)acetonitrile

2-(3-aminophenyl)acetonitrile (PubChem CID 4847850) has the molecular formula C8H8N2 and a molecular weight of 132.17 g/mol. Its IUPAC name is 2-(3-aminophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-aminophenyl)acetonitrile
PubChem CID4847850
Molecular FormulaC8H8N2
Molecular Weight132.17 g/mol
Exact Mass132.07
IUPAC Name2-(3-aminophenyl)acetonitrile
SMILESN#CCc1cccc(N)c1
InChIInChI=1S/C8H8N2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4,10H2
InChIKeyYIZRGZCXUWSHLN-UHFFFAOYSA-N
XLogP1.33
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.17
LogP ≤ 51.33
H-Bond Donors ≤ 51
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 2-(3-aminophenyl)acetonitrile?
The IUPAC name of 2-(3-aminophenyl)acetonitrile (CID 4847850) is 2-(3-aminophenyl)acetonitrile.
What is the SMILES notation for 2-(3-aminophenyl)acetonitrile?
The canonical SMILES for 2-(3-aminophenyl)acetonitrile is N#CCc1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)acetonitrile?
The InChIKey is YIZRGZCXUWSHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4,10H2.
What are the key properties of 2-(3-aminophenyl)acetonitrile?
2-(3-aminophenyl)acetonitrile has a molecular weight of 132.17 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)acetonitrile is sourced from PubChem (CID 4847850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).