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

• ChemBase ID: 23941
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: c1(c(ccc(c1)C=O)OCCC)CN(C)C.Cl
• Canonical SMILES: CCCOc1ccc(cc1CN(C)C)C=O.Cl
• InChI: InChI=1S/C13H19NO2.ClH/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;1H
• InChIKey: SJVYNMJRSBMERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997554
• PubChem SID: 160987248
• PubChem CID: 46735892

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