4-[(dimethylamino)methyl]benzaldehyde

• ChemBase ID: 16152
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1c(ccc(c1)C=O)CN(C)C
• Canonical SMILES: O=Cc1ccc(cc1)CN(C)C
• InChI: InChI=1S/C10H13NO/c1-11(2)7-9-3-5-10(8-12)6-4-9/h3-6,8H,7H2,1-2H3
• InChIKey: HQDFSQZWAINMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]benzaldehyde
• IUPAC Traditional name: 4-[(dimethylamino)methyl]benzaldehyde
• Synonyms: 4-Dimethylaminomethyl-benzaldehyde

Database IDs

• CAS Number: 36874-95-0
• MDL Number: MFCD06800601
• PubChem SID: 160979459
• PubChem CID: 193251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7803797
• LogD (pH = 7.4): 0.9757841
• Log P: 1.6271449
• Molar Refractivity: 51.1847 cm^3
• Polarizability: 19.282265 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