benzyl(but-2-yn-1-yl)amine

• ChemBase ID: 10984
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: C(#CC)CNCc1ccccc1
• Canonical SMILES: CC#CCNCc1ccccc1
• InChI: InChI=1S/C11H13N/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1H3
• InChIKey: BHHGWNJOOFCIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(but-2-yn-1-yl)amine
• IUPAC Traditional name: benzyl(but-2-yn-1-yl)amine
• Synonyms: Benzylbut-2-ynylamine

Database IDs

• CAS Number: 4626-58-8
• MDL Number: MFCD00995889
• PubChem SID: 160974291
• PubChem CID: 3103787

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.22845604
• LogD (pH = 7.4): 1.4354187
• Log P: 2.5961077
• Molar Refractivity: 52.387 cm^3
• Polarizability: 20.02675 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false