methyl 2-(aminomethyl)-4-methylpentanoate hydrochloride

• ChemBase ID: 279261
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: C(C(=O)OC)(CC(C)C)CN.Cl
• Canonical SMILES: NCC(C(=O)OC)CC(C)C.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c1-6(2)4-7(5-9)8(10)11-3;/h6-7H,4-5,9H2,1-3H3;1H
• InChIKey: XQVGAFLEJSGENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(aminomethyl)-4-methylpentanoate hydrochloride
• IUPAC Traditional name: methyl 2-(aminomethyl)-4-methylpentanoate hydrochloride
• Synonyms: methyl 2-(aminomethyl)-4-methylpentanoate hydrochloride

Database IDs

• MDL Number: MFCD20233638
• PubChem SID: 164335171
• PubChem CID: 54595216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0098443
• LogD (pH = 7.4): -0.9188013
• Log P: 0.9545739
• Molar Refractivity: 43.797 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

• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%