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

• ChemBase ID: 10976
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: C(#C)CNCc1ccccc1
• Canonical SMILES: C#CCNCc1ccccc1
• InChI: InChI=1S/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2
• InChIKey: LDYBFSGEBHSTOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(prop-2-yn-1-yl)amine
• IUPAC Traditional name: benzyl(prop-2-yn-1-yl)amine
• Synonyms: N-benzylprop-2-yn-1-amine; Benzylprop-2-ynylamine

Database IDs

• CAS Number: 1197-51-9
• MDL Number: MFCD02731101
• PubChem SID: 160974283
• PubChem CID: 99277

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0789869
• LogD (pH = 7.4): 0.57762724
• Log P: 1.7596776
• Molar Refractivity: 46.8862 cm^3
• Polarizability: 18.179747 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false