3-[(dimethylamino)methyl]benzaldehyde

• ChemBase ID: 59467
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1(CN(C)C)cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)CN(C)C
• InChI: InChI=1S/C10H13NO/c1-11(2)7-9-4-3-5-10(6-9)8-12/h3-6,8H,7H2,1-2H3
• InChIKey: FHKTUGAQZLCFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]benzaldehyde
• IUPAC Traditional name: 3-[(dimethylamino)methyl]benzaldehyde
• Synonyms: 3-[(Dimethylamino)methyl]benzaldehyde

Database IDs

• CAS Number: 80708-77-6
• MDL Number: MFCD08060612
• PubChem SID: 162064230
• PubChem CID: 14594846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.76524574
• LogD (pH = 7.4): 0.98853004
• Log P: 1.6271449
• Molar Refractivity: 51.1847 cm^3
• Polarizability: 19.282318 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