4-(diethylamino)-2-methylbenzaldehyde

• ChemBase ID: 16098
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1(cc(c(cc1)C=O)C)N(CC)CC
• Canonical SMILES: CCN(c1ccc(c(c1)C)C=O)CC
• InChI: InChI=1S/C12H17NO/c1-4-13(5-2)12-7-6-11(9-14)10(3)8-12/h6-9H,4-5H2,1-3H3
• InChIKey: KCZRCYBAYWJVGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)-2-methylbenzaldehyde
• IUPAC Traditional name: 4-(diethylamino)-2-methylbenzaldehyde
• Synonyms: 4-(diethylamino)-2-methylbenzaldehyde; 4-Diethylamino-2-methyl-benzaldehyde

Database IDs

• CAS Number: 1333222-17-5; 92-14-8
• MDL Number: MFCD06800551
• PubChem SID: 160979405
• PubChem CID: 66695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9786322
• LogD (pH = 7.4): 3.0202718
• Log P: 3.0208292
• Molar Refractivity: 61.609 cm^3
• Polarizability: 22.500721 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%