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

• ChemBase ID: 30207
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c1(N2CCCC2)c(cc(C=O)cc1)C
• Canonical SMILES: O=Cc1ccc(c(c1)C)N1CCCC1
• InChI: InChI=1S/C12H15NO/c1-10-8-11(9-14)4-5-12(10)13-6-2-3-7-13/h4-5,8-9H,2-3,6-7H2,1H3
• InChIKey: OOQCMWBRBGSKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(pyrrolidin-1-yl)benzaldehyde
• IUPAC Traditional name: 3-methyl-4-(pyrrolidin-1-yl)benzaldehyde
• Synonyms: 3-Methyl-4-pyrrolidin-1-yl-benzaldehyde; 3-methyl-4-pyrrolidin-1-ylbenzaldehyde

Database IDs

• CAS Number: 461033-80-7
• MDL Number: MFCD03063768
• PubChem SID: 160993514
• PubChem CID: 3144104

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7038684
• LogD (pH = 7.4): 2.7128947
• Log P: 2.7130108
• Molar Refractivity: 59.6528 cm^3
• Polarizability: 21.765347 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