N-benzyl-3-ethynylaniline

• ChemBase ID: 269939
• Molecular Formular: C15H13N
• Molecular Mass: 207.27042
• Monoisotopic Mass: 207.10479942
• SMILES: C(#C)c1cc(NCc2ccccc2)ccc1
• Canonical SMILES: C#Cc1cccc(c1)NCc1ccccc1
• InChI: InChI=1S/C15H13N/c1-2-13-9-6-10-15(11-13)16-12-14-7-4-3-5-8-14/h1,3-11,16H,12H2
• InChIKey: HOJRZUZHFVUTHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-ethynylaniline
• IUPAC Traditional name: N-benzyl-3-ethynylaniline
• Synonyms: N-benzyl-3-ethynylaniline

Database IDs

• MDL Number: MFCD11138257
• PubChem SID: 164325849
• PubChem CID: 28422088

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3153002
• LogD (pH = 7.4): 3.321256
• Log P: 3.3213325
• Molar Refractivity: 66.0367 cm^3
• Polarizability: 25.557673 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.359

Product Information

• Purity: 95%