2-[3-(aminomethyl)phenoxy]-N-cyclopropylacetamide hydrochloride

• ChemBase ID: 266283
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C1(NC(=O)COc2cc(CN)ccc2)CC1.Cl
• Canonical SMILES: NCc1cccc(c1)OCC(=O)NC1CC1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c13-7-9-2-1-3-11(6-9)16-8-12(15)14-10-4-5-10;/h1-3,6,10H,4-5,7-8,13H2,(H,14,15);1H
• InChIKey: OCLJMDRPEWCIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209636
• PubChem SID: 164322193
• PubChem CID: 47002650

CALCULATED PROPERTIES

• Acid pKa: 15.048753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6784456
• LogD (pH = 7.4): -1.6813762
• Log P: 0.3016243
• Molar Refractivity: 61.0093 cm^3
• Polarizability: 24.054798 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.358

Product Information

• Purity: 95%