2-(pyrrolidin-1-ylmethyl)benzaldehyde

• ChemBase ID: 59468
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1(Cc2c(C=O)cccc2)CCCC1
• Canonical SMILES: O=Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C12H15NO/c14-10-12-6-2-1-5-11(12)9-13-7-3-4-8-13/h1-2,5-6,10H,3-4,7-9H2
• InChIKey: VGBAYVFYNVGALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 2-(pyrrolidin-1-ylmethyl)benzaldehyde
• Synonyms: 2-(Pyrrolidin-1-ylmethyl)benzaldehyde

Database IDs

• MDL Number: MFCD07782419
• PubChem SID: 162064231
• PubChem CID: 17919714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.67461693
• LogD (pH = 7.4): 1.0977157
• Log P: 2.0329423
• Molar Refractivity: 58.7257 cm^3
• Polarizability: 22.236774 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