2-[2-(aminomethyl)phenoxy]-N-(oxolan-2-ylmethyl)acetamide hydrochloride

• ChemBase ID: 259081
• Molecular Formular: C14H21ClN2O3
• Molecular Mass: 300.78114
• Monoisotopic Mass: 300.12407022
• SMILES: C(=O)(NCC1OCCC1)COc1c(CN)cccc1.Cl
• Canonical SMILES: NCc1ccccc1OCC(=O)NCC1CCCO1.Cl
• InChI: InChI=1S/C14H20N2O3.ClH/c15-8-11-4-1-2-6-13(11)19-10-14(17)16-9-12-5-3-7-18-12;/h1-2,4,6,12H,3,5,7-10,15H2,(H,16,17);1H
• InChIKey: ZXZDEOLJTBGYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(aminomethyl)phenoxy]-N-(oxolan-2-ylmethyl)acetamide hydrochloride
• IUPAC Traditional name: 2-[2-(aminomethyl)phenoxy]-N-(oxolan-2-ylmethyl)acetamide hydrochloride
• Synonyms: 2-[2-(aminomethyl)phenoxy]-N-(oxolan-2-ylmethyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD11857938
• PubChem SID: 164314991
• PubChem CID: 42937473

CALCULATED PROPERTIES

• Acid pKa: 15.071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6395338
• LogD (pH = 7.4): -1.2992243
• Log P: 0.25464877
• Molar Refractivity: 72.0528 cm^3
• Polarizability: 28.436823 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.622

Product Information

• Purity: 95%