2,5-dimethyl-4-(pyrrolidin-1-yl)benzaldehyde

• ChemBase ID: 16988
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: c1(N2CCCC2)c(cc(c(c1)C)C=O)C
• Canonical SMILES: O=Cc1cc(C)c(cc1C)N1CCCC1
• InChI: InChI=1S/C13H17NO/c1-10-8-13(14-5-3-4-6-14)11(2)7-12(10)9-15/h7-9H,3-6H2,1-2H3
• InChIKey: IAYYUJCKCOLIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-4-(pyrrolidin-1-yl)benzaldehyde
• IUPAC Traditional name: 2,5-dimethyl-4-(pyrrolidin-1-yl)benzaldehyde
• Synonyms: 2,5-Dimethyl-4-pyrrolidin-1-yl-benzaldehyde

Database IDs

• MDL Number: MFCD05992707
• PubChem SID: 160980295
• PubChem CID: 972536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2133124
• LogD (pH = 7.4): 3.2262647
• Log P: 3.2264323
• Molar Refractivity: 64.694 cm^3
• Polarizability: 23.531612 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false