4-amino-3-[4-(propan-2-yloxy)phenyl]butanamide

• ChemBase ID: 183225
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C(=O)(CC(c1ccc(OC(C)C)cc1)CN)N
• Canonical SMILES: NCC(c1ccc(cc1)OC(C)C)CC(=O)N
• InChI: InChI=1S/C13H20N2O2/c1-9(2)17-12-5-3-10(4-6-12)11(8-14)7-13(15)16/h3-6,9,11H,7-8,14H2,1-2H3,(H2,15,16)
• InChIKey: FECWMCGBKDFAHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-[4-(propan-2-yloxy)phenyl]butanamide
• IUPAC Traditional name: 4-amino-3-(4-isopropoxyphenyl)butanamide

Database IDs

• PubChem SID: 164239135
• PubChem CID: 4252741

CALCULATED PROPERTIES

• Acid pKa: 16.022926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3118997
• LogD (pH = 7.4): -1.4598192
• Log P: 0.6857443
• Molar Refractivity: 67.4772 cm^3
• Polarizability: 26.625917 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds