2,2-dimethyl-3-(4-methylpiperidin-1-yl)propanal

• ChemBase ID: 17031
• Molecular Formular: C11H21NO
• Molecular Mass: 183.29054
• Monoisotopic Mass: 183.1623143
• SMILES: N1(CC(C=O)(C)C)CCC(CC1)C
• Canonical SMILES: O=CC(CN1CCC(CC1)C)(C)C
• InChI: InChI=1S/C11H21NO/c1-10-4-6-12(7-5-10)8-11(2,3)9-13/h9-10H,4-8H2,1-3H3
• InChIKey: RLPZZDZTGNLJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(4-methylpiperidin-1-yl)propanal
• IUPAC Traditional name: 2,2-dimethyl-3-(4-methylpiperidin-1-yl)propanal
• Synonyms: 2,2-dimethyl-3-(4-methylpiperidino)propanal; 2,2-Dimethyl-3-(4-methyl-piperidin-1-yl)-propionaldehyde

Database IDs

• CAS Number: 690632-29-2; 690632-29-2
• MDL Number: MFCD05022484
• PubChem SID: 160980338
• PubChem CID: 2794707

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4292865
• LogD (pH = 7.4): -0.23963071
• Log P: 1.9829351
• Molar Refractivity: 55.6128 cm^3
• Polarizability: 21.865639 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

Product Information

• Purity: 97%