4-(dimethylamino)-2-methylbenzaldehyde

• ChemBase ID: 34306
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1(cc(ccc1C=O)N(C)C)C
• Canonical SMILES: O=Cc1ccc(cc1C)N(C)C
• InChI: InChI=1S/C10H13NO/c1-8-6-10(11(2)3)5-4-9(8)7-12/h4-7H,1-3H3
• InChIKey: XZWMCPUAUNHGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-2-methylbenzaldehyde
• IUPAC Traditional name: 4-(dimethylamino)-2-methylbenzaldehyde
• Synonyms: 4-(Dimethylamino)-2-methylbenzaldehyde

Database IDs

• CAS Number: 1199-59-3
• MDL Number: MFCD00043519
• PubChem SID: 160997613
• PubChem CID: 70983

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3010933
• LogD (pH = 7.4): 2.3071358
• Log P: 2.3072133
• Molar Refractivity: 52.1118 cm^3
• Polarizability: 18.811377 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