4-[(dipropylamino)methyl]benzoic acid

• ChemBase ID: 312011
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: C(=O)(c1ccc(CN(CCC)CCC)cc1)O
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)O)CCC
• InChI: InChI=1S/C14H21NO2/c1-3-9-15(10-4-2)11-12-5-7-13(8-6-12)14(16)17/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)
• InChIKey: KHELOHWCQVWTSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dipropylamino)methyl]benzoic acid
• IUPAC Traditional name: 4-[(dipropylamino)methyl]benzoic acid
• Synonyms: 4-[(dipropylamino)methyl]benzoic acid

Database IDs

• CAS Number: 675137-59-4
• MDL Number: MFCD08691779

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59547096
• LogD (pH = 7.4): 0.59937567
• Log P: 0.5997869
• Molar Refractivity: 70.4021 cm^3
• Polarizability: 27.06556 Å^3
• Polar Surface Area: 40.54 Å^2