methyl 2-(aminomethyl)-2-ethylbutanoate hydrochloride

• ChemBase ID: 242216
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: C(C(=O)OC)(CN)(CC)CC.Cl
• Canonical SMILES: COC(=O)C(CN)(CC)CC.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c1-4-8(5-2,6-9)7(10)11-3;/h4-6,9H2,1-3H3;1H
• InChIKey: VMUNUUJNPRDFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(aminomethyl)-2-ethylbutanoate hydrochloride
• IUPAC Traditional name: methyl 2-(aminomethyl)-2-ethylbutanoate hydrochloride
• Synonyms: methyl 2-(aminomethyl)-2-ethylbutanoate hydrochloride

Database IDs

• MDL Number: MFCD22566002
• PubChem SID: 164298126
• PubChem CID: 71756963

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7452248
• LogD (pH = 7.4): -0.6780866
• Log P: 1.2235692
• Molar Refractivity: 43.7494 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%