2-[4-(aminomethyl)-2-methoxyphenoxy]-N-ethylacetamide

• ChemBase ID: 258615
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: c1(c(OCC(=O)NCC)ccc(c1)CN)OC
• Canonical SMILES: CCNC(=O)COc1ccc(cc1OC)CN
• InChI: InChI=1S/C12H18N2O3/c1-3-14-12(15)8-17-10-5-4-9(7-13)6-11(10)16-2/h4-6H,3,7-8,13H2,1-2H3,(H,14,15)
• InChIKey: NVXGKXKWBVIOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(aminomethyl)-2-methoxyphenoxy]-N-ethylacetamide
• IUPAC Traditional name: 2-[4-(aminomethyl)-2-methoxyphenoxy]-N-ethylacetamide
• Synonyms: 2-[4-(aminomethyl)-2-methoxyphenoxy]-N-ethylacetamide

Database IDs

• MDL Number: MFCD09045343
• PubChem SID: 164314525
• PubChem CID: 16773011

CALCULATED PROPERTIES

• Acid pKa: 15.01067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9447355
• LogD (pH = 7.4): -1.9467231
• Log P: 0.035196435
• Molar Refractivity: 65.0099 cm^3
• Polarizability: 25.468987 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.042

Product Information

• Purity: 95%