2,3-dimethyl-4-(pyrrolidin-1-yl)benzaldehyde

• ChemBase ID: 31476
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: c1(c(c(c(cc1)C=O)C)C)N1CCCC1
• Canonical SMILES: O=Cc1ccc(c(c1C)C)N1CCCC1
• InChI: InChI=1S/C13H17NO/c1-10-11(2)13(6-5-12(10)9-15)14-7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3
• InChIKey: RVRPZWHGMAXUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-4-(pyrrolidin-1-yl)benzaldehyde
• IUPAC Traditional name: 2,3-dimethyl-4-(pyrrolidin-1-yl)benzaldehyde
• Synonyms: 2,3-Dimethyl-4-pyrrolidin-1-yl-benzaldehyde

Database IDs

• MDL Number: MFCD07403408
• PubChem SID: 160994783
• PubChem CID: 6500386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2127244
• LogD (pH = 7.4): 3.226257
• Log P: 3.2264323
• Molar Refractivity: 64.694 cm^3
• Polarizability: 23.531843 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