4-[3-(butylamino)propoxy]benzoic acid

• ChemBase ID: 163291
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C(CCC)NCCCOc1ccc(C(=O)O)cc1
• Canonical SMILES: CCCCNCCCOc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H21NO3/c1-2-3-9-15-10-4-11-18-13-7-5-12(6-8-13)14(16)17/h5-8,15H,2-4,9-11H2,1H3,(H,16,17)
• InChIKey: VPWQFFABOHUHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(butylamino)propoxy]benzoic acid
• IUPAC Traditional name: 4-[3-(butylamino)propoxy]benzoic acid
• Synonyms: 4-[3-(Butylamino)propoxy]-benzoic Acid

Database IDs

• PubChem SID: 162257426
• PubChem CID: 71156642

CALCULATED PROPERTIES

• Acid pKa: 4.3624253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.003951729
• LogD (pH = 7.4): 0.020469107
• Log P: 0.020247594
• Molar Refractivity: 71.2408 cm^3
• Polarizability: 27.743364 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-white Solid

Safety Information

• Storage Condition: Refrigerator