N-{[3-(aminomethyl)phenyl]methyl}acetamide hydrochloride

• ChemBase ID: 282625
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: C(=O)(NCc1cc(CN)ccc1)C.Cl
• Canonical SMILES: NCc1cccc(c1)CNC(=O)C.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c1-8(13)12-7-10-4-2-3-9(5-10)6-11;/h2-5H,6-7,11H2,1H3,(H,12,13);1H
• InChIKey: IQTHDQZAFNDDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(aminomethyl)phenyl]methyl}acetamide hydrochloride
• IUPAC Traditional name: N-{[3-(aminomethyl)phenyl]methyl}acetamide hydrochloride
• Synonyms: N-{[3-(aminomethyl)phenyl]methyl}acetamide hydrochloride

Database IDs

• MDL Number: MFCD20441634
• PubChem SID: 180668156
• PubChem CID: 16090371

CALCULATED PROPERTIES

• Acid pKa: 15.916538
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9423919
• LogD (pH = 7.4): -1.9884849
• Log P: 0.043629292
• Molar Refractivity: 52.4486 cm^3
• Polarizability: 20.423397 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): -0.098

Product Information

• Purity: 95%