5-[(dimethylamino)methyl]-2-ethoxybenzaldehyde hydrochloride

• ChemBase ID: 24216
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c1(c(ccc(c1)CN(C)C)OCC)C=O.Cl
• Canonical SMILES: CCOc1ccc(cc1C=O)CN(C)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-4-15-12-6-5-10(8-13(2)3)7-11(12)9-14;/h5-7,9H,4,8H2,1-3H3;1H
• InChIKey: YBSUQAXLLAXTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]-2-ethoxybenzaldehyde hydrochloride
• IUPAC Traditional name: 5-[(dimethylamino)methyl]-2-ethoxybenzaldehyde hydrochloride
• Synonyms: 5-Dimethylaminomethyl-2-ethoxy-benzaldehyde hydrochloride

Database IDs

• MDL Number: MFCD09997699
• PubChem SID: 160987523
• PubChem CID: 46736018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.45512998
• LogD (pH = 7.4): 1.2766998
• Log P: 1.8262817
• Molar Refractivity: 62.3965 cm^3
• Polarizability: 23.629778 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false