3-[3-(dimethylamino)propoxy]benzaldehyde

• ChemBase ID: 101409
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: O=Cc1cc(OCCCN(C)C)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCCCN(C)C
• InChI: InChI=1S/C12H17NO2/c1-13(2)7-4-8-15-12-6-3-5-11(9-12)10-14/h3,5-6,9-10H,4,7-8H2,1-2H3
• InChIKey: CMVPGTWBRBJOQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethylamino)propoxy]benzaldehyde
• IUPAC Traditional name: 3-[3-(dimethylamino)propoxy]benzaldehyde
• Synonyms: 3-[3-(dimethylamino)propoxy]benzaldehyde; 3-(3-(dimethylamino)propoxy)benzaldehyde

Database IDs

• CAS Number: 26815-13-4
• MDL Number: MFCD09064988
• PubChem SID: 162087623
• PubChem CID: 10727031

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3171288
• LogD (pH = 7.4): 0.4226685
• Log P: 1.6066811
• Molar Refractivity: 61.9897 cm^3
• Polarizability: 23.63273 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%