4-amino-N-(3-methoxypropyl)benzamide

• ChemBase ID: 23453
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(c1ccc(N)cc1)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C11H16N2O2/c1-15-8-2-7-13-11(14)9-3-5-10(12)6-4-9/h3-6H,2,7-8,12H2,1H3,(H,13,14)
• InChIKey: UILREOOQIPNIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3-methoxypropyl)benzamide
• IUPAC Traditional name: 4-amino-N-(3-methoxypropyl)benzamide
• Synonyms: 4-Amino-N-(3-methoxypropyl)benzamide

Database IDs

• MDL Number: MFCD09878551
• PubChem SID: 160986760
• PubChem CID: 25190942

CALCULATED PROPERTIES

• Acid pKa: 15.768103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2284684
• LogD (pH = 7.4): 0.23158063
• Log P: 0.23162045
• Molar Refractivity: 60.6424 cm^3
• Polarizability: 22.362185 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false