(4-ethynylphenyl)methanamine

• ChemBase ID: 802533
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: C(N)c1ccc(cc1)C#C
• Canonical SMILES: NCc1ccc(cc1)C#C
• InChI: InChI=1S/C9H9N/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6H,7,10H2
• InChIKey: JQYMHUXNIQEVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethynylphenyl)methanamine
• IUPAC Traditional name: (4-ethynylphenyl)methanamine
• Synonyms: 4-ETHYNYL-BENZENEMETHANAMINE

Database IDs

• CAS Number: 197844-23-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7383864
• LogD (pH = 7.4): -0.8019008
• Log P: 1.2498496
• Molar Refractivity: 39.7037 cm^3
• Polarizability: 16.32089 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%