2-[3-(aminomethyl)phenoxy]-N-methylacetamide

• ChemBase ID: 261016
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(NC)COc1cc(CN)ccc1
• Canonical SMILES: CNC(=O)COc1cccc(c1)CN
• InChI: InChI=1S/C10H14N2O2/c1-12-10(13)7-14-9-4-2-3-8(5-9)6-11/h2-5H,6-7,11H2,1H3,(H,12,13)
• InChIKey: YDOXBMOFHMCMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(aminomethyl)phenoxy]-N-methylacetamide
• IUPAC Traditional name: 2-[3-(aminomethyl)phenoxy]-N-methylacetamide
• Synonyms: 2-[3-(aminomethyl)phenoxy]-N-methylacetamide

Database IDs

• MDL Number: MFCD09809512
• PubChem SID: 164316926
• PubChem CID: 20119916

CALCULATED PROPERTIES

• Acid pKa: 15.281309
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1440103
• LogD (pH = 7.4): -2.1469412
• Log P: -0.16394025
• Molar Refractivity: 53.7981 cm^3
• Polarizability: 21.100752 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.226

Product Information

• Purity: 95%