3-(dimethylamino)-2,2-dimethylpropanal

• ChemBase ID: 16114
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: C(C=O)(CN(C)C)(C)C
• Canonical SMILES: O=CC(CN(C)C)(C)C
• InChI: InChI=1S/C7H15NO/c1-7(2,6-9)5-8(3)4/h6H,5H2,1-4H3
• InChIKey: NYUOVICEZDPRBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2,2-dimethylpropanal
• IUPAC Traditional name: 3-(dimethylamino)-2,2-dimethylpropanal
• Synonyms: 3-(dimethylamino)-2,2-dimethylpropanal; 3-Dimethylamino-2,2-dimethyl-propionaldehyde

Database IDs

• MDL Number: MFCD00043600
• PubChem SID: 160979421
• PubChem CID: 84921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.3773818
• LogD (pH = 7.4): -0.8055896
• Log P: 0.8455498
• Molar Refractivity: 38.9222 cm^3
• Polarizability: 15.222322 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false