3-[(dimethylamino)methyl]-4-propoxybenzaldehyde

• ChemBase ID: 18493
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(c(ccc(c1)C=O)OCCC)CN(C)C
• Canonical SMILES: CCCOc1ccc(cc1CN(C)C)C=O
• InChI: InChI=1S/C13H19NO2/c1-4-7-16-13-6-5-11(10-15)8-12(13)9-14(2)3/h5-6,8,10H,4,7,9H2,1-3H3
• InChIKey: OZUQTQBKNRTBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-4-propoxybenzaldehyde
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-4-propoxybenzaldehyde
• Synonyms: 3-Dimethylaminomethyl-4-propoxy-benzaldehyde

Database IDs

• MDL Number: MFCD03180291
• PubChem SID: 160981800
• PubChem CID: 6483801

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7516713
• LogD (pH = 7.4): 2.1752696
• Log P: 2.348804
• Molar Refractivity: 66.9205 cm^3
• Polarizability: 25.471127 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false