N-ethyl-3-ethynylaniline

• ChemBase ID: 270074
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: C(#C)c1cc(NCC)ccc1
• Canonical SMILES: CCNc1cccc(c1)C#C
• InChI: InChI=1S/C10H11N/c1-3-9-6-5-7-10(8-9)11-4-2/h1,5-8,11H,4H2,2H3
• InChIKey: IMXBXBZQXNYPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11138254
• PubChem SID: 164325984
• PubChem CID: 28422082

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8973775
• LogD (pH = 7.4): 1.9529109
• Log P: 1.9536672
• Molar Refractivity: 46.1727 cm^3
• Polarizability: 17.76424 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.44

Product Information

• Purity: 95%