2-{[(4-methoxyphenyl)methyl]amino}-3-methylbutanoic acid hydrochloride

• ChemBase ID: 120082
• Molecular Formular: C13H20ClNO3
• Molecular Mass: 273.7558
• Monoisotopic Mass: 273.11317119
• SMILES: N(C(C(=O)O)C(C)C)Cc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CNC(C(=O)O)C(C)C.Cl
• InChI: InChI=1S/C13H19NO3.ClH/c1-9(2)12(13(15)16)14-8-10-4-6-11(17-3)7-5-10;/h4-7,9,12,14H,8H2,1-3H3,(H,15,16);1H
• InChIKey: YZMJQHNLMJRYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methoxyphenyl)methyl]amino}-3-methylbutanoic acid hydrochloride
• IUPAC Traditional name: 2-{[(4-methoxyphenyl)methyl]amino}-3-methylbutanoic acid hydrochloride
• Synonyms: 2-((4-methoxybenzyl)amino)-3-methylbutanoic acid hydrochloride

Database IDs

• PubChem SID: 162214435
• PubChem CID: 51051823

CALCULATED PROPERTIES

• Acid pKa: 1.6670319
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16325903
• LogD (pH = 7.4): -0.16406812
• Log P: -0.16324659
• Molar Refractivity: 65.3433 cm^3
• Polarizability: 25.928885 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds