N,N-diethyl-4-ethynylaniline

• ChemBase ID: 800377
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: N(c1ccc(cc1)C#C)(CC)CC
• Canonical SMILES: CCN(c1ccc(cc1)C#C)CC
• InChI: InChI=1S/C12H15N/c1-4-11-7-9-12(10-8-11)13(5-2)6-3/h1,7-10H,5-6H2,2-3H3
• InChIKey: CBCACOCJKPPSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-ethynylaniline
• IUPAC Traditional name: N,N-diethyl-4-ethynylaniline
• Synonyms: Diethyl-(4-ethynyl-phenyl)-amine

Database IDs

• CAS Number: 41876-70-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.512072
• LogD (pH = 7.4): 2.936454
• Log P: 2.945741
• Molar Refractivity: 55.1561 cm^3
• Polarizability: 21.45594 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%