2-methyl-4-(pyrrolidin-1-yl)benzaldehyde

• ChemBase ID: 14566
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c1(N2CCCC2)cc(c(cc1)C=O)C
• Canonical SMILES: O=Cc1ccc(cc1C)N1CCCC1
• InChI: InChI=1S/C12H15NO/c1-10-8-12(5-4-11(10)9-14)13-6-2-3-7-13/h4-5,8-9H,2-3,6-7H2,1H3
• InChIKey: YXOJINLHPFVAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(pyrrolidin-1-yl)benzaldehyde
• IUPAC Traditional name: 2-methyl-4-(pyrrolidin-1-yl)benzaldehyde
• Synonyms: 2-methyl-4-pyrrolidin-1-ylbenzaldehyde; 2-Methyl-4-pyrrolidin-1-yl-benzaldehyde

Database IDs

• CAS Number: 84754-31-4
• MDL Number: MFCD04084439
• PubChem SID: 160977873
• PubChem CID: 958834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7043216
• LogD (pH = 7.4): 2.7129004
• Log P: 2.7130108
• Molar Refractivity: 59.6528 cm^3
• Polarizability: 21.766018 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