diethyl(4-methylpent-4-en-2-yn-1-yl)amine

• ChemBase ID: 76839
• Molecular Formular: C10H17N
• Molecular Mass: 151.24868
• Monoisotopic Mass: 151.13609955
• SMILES: N(CC#CC(=C)C)(CC)CC
• Canonical SMILES: CCN(CC#CC(=C)C)CC
• InChI: InChI=1S/C10H17N/c1-5-11(6-2)9-7-8-10(3)4/h3,5-6,9H2,1-2,4H3
• InChIKey: CKUVOEXGECEACZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl(4-methylpent-4-en-2-yn-1-yl)amine
• IUPAC Traditional name: diethyl(4-methylpent-4-en-2-yn-1-yl)amine
• Synonyms: N,N-Diethyl-4-methylpent-4-en-2-yn-1-amine; 1-(Diethylamino)-4-methylpent-4-en-2-yne

Database IDs

• MDL Number: MFCD01872221
• PubChem SID: 162041741
• PubChem CID: 1990327

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.7072867
• LogD (pH = 7.4): 0.9825126
• Log P: 2.3522406
• Molar Refractivity: 51.4934 cm^3
• Polarizability: 19.390097 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant