N-(2-aminoethyl)-3-methoxybenzamide

• ChemBase ID: 264988
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(c1cc(OC)ccc1)NCCN
• Canonical SMILES: NCCNC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C10H14N2O2/c1-14-9-4-2-3-8(7-9)10(13)12-6-5-11/h2-4,7H,5-6,11H2,1H3,(H,12,13)
• InChIKey: UFZXCPURRLICNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-methoxybenzamide
• IUPAC Traditional name: N-(2-aminoethyl)-3-methoxybenzamide
• Synonyms: N-(2-aminoethyl)-3-methoxybenzamide

Database IDs

• MDL Number: MFCD04355545
• PubChem SID: 164320898
• PubChem CID: 10845489

CALCULATED PROPERTIES

• Acid pKa: 14.592862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8488317
• LogD (pH = 7.4): -1.6548781
• Log P: 0.0929071
• Molar Refractivity: 54.4461 cm^3
• Polarizability: 20.888649 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.575

Product Information

• Purity: 95%