3-amino-N-(3-ethoxypropyl)benzamide

• ChemBase ID: 259359
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(c1cc(N)ccc1)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)c1cccc(c1)N
• InChI: InChI=1S/C12H18N2O2/c1-2-16-8-4-7-14-12(15)10-5-3-6-11(13)9-10/h3,5-6,9H,2,4,7-8,13H2,1H3,(H,14,15)
• InChIKey: YVFFZCAAISNMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(3-ethoxypropyl)benzamide
• IUPAC Traditional name: 3-amino-N-(3-ethoxypropyl)benzamide
• Synonyms: 3-amino-N-(3-ethoxypropyl)benzamide

Database IDs

• MDL Number: MFCD09742688
• PubChem SID: 164315269
• PubChem CID: 16795870

CALCULATED PROPERTIES

• Acid pKa: 15.148771
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5862672
• LogD (pH = 7.4): 0.58840114
• Log P: 0.5884284
• Molar Refractivity: 65.391 cm^3
• Polarizability: 24.201601 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%