3-(diethylamino)-2,2-dimethylpropanal

• ChemBase ID: 24630
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: C(C=O)(CN(CC)CC)(C)C
• Canonical SMILES: CCN(CC(C=O)(C)C)CC
• InChI: InChI=1S/C9H19NO/c1-5-10(6-2)7-9(3,4)8-11/h8H,5-7H2,1-4H3
• InChIKey: AAHIYAKUVPMLMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylamino)-2,2-dimethylpropanal
• IUPAC Traditional name: 3-(diethylamino)-2,2-dimethylpropanal
• Synonyms: 3-(Diethylamino)-2,2-dimethylpropanal

Database IDs

• MDL Number: MFCD00043601
• PubChem SID: 160987937
• PubChem CID: 80653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8456459
• LogD (pH = 7.4): -0.62705356
• Log P: 1.5591657
• Molar Refractivity: 48.4194 cm^3
• Polarizability: 18.9108 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false