2,2-dimethyl-3-(piperidin-1-yl)propanal

• ChemBase ID: 57825
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: C1CCCCN1CC(C)(C=O)C
• Canonical SMILES: O=CC(CN1CCCCC1)(C)C
• InChI: InChI=1S/C10H19NO/c1-10(2,9-12)8-11-6-4-3-5-7-11/h9H,3-8H2,1-2H3
• InChIKey: VWOLCOPMYXCKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(piperidin-1-yl)propanal
• IUPAC Traditional name: 2,2-dimethyl-3-(piperidin-1-yl)propanal
• Synonyms: 2,2-Dimethyl-3-piperidin-1-ylpropanal

Database IDs

• MDL Number: MFCD00457347
• PubChem SID: 162062588
• PubChem CID: 3135970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6973363
• LogD (pH = 7.4): -0.43805718
• Log P: 1.6959159
• Molar Refractivity: 51.0642 cm^3
• Polarizability: 20.021254 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