1-(propan-2-yl)piperidine-4-carbaldehyde

• ChemBase ID: 307598
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1(CCC(C=O)CC1)C(C)C
• Canonical SMILES: O=CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C9H17NO/c1-8(2)10-5-3-9(7-11)4-6-10/h7-9H,3-6H2,1-2H3
• InChIKey: NQCIDPPGMMMYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)piperidine-4-carbaldehyde
• IUPAC Traditional name: 1-isopropylpiperidine-4-carbaldehyde
• Synonyms: 1-isopropyl-4-piperidinecarbaldehyde; 1-isopropylpiperidine-4-carbaldehyde

Database IDs

• CAS Number: 280774-04-1
• MDL Number: MFCD09971191

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.400463
• LogD (pH = 7.4): -0.89578974
• Log P: 0.8780468
• Molar Refractivity: 46.612 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 20.31 Å^2