(2S)-2-{[(4-methoxyphenyl)methyl]amino}-3-methylbutan-1-ol hydrochloride

• ChemBase ID: 248033
• Molecular Formular: C13H22ClNO2
• Molecular Mass: 259.77228
• Monoisotopic Mass: 259.13390663
• SMILES: N([C@@H](C(C)C)CO)Cc1ccc(cc1)OC.Cl
• Canonical SMILES: OC[C@H](C(C)C)NCc1ccc(cc1)OC.Cl
• InChI: InChI=1S/C13H21NO2.ClH/c1-10(2)13(9-15)14-8-11-4-6-12(16-3)7-5-11;/h4-7,10,13-15H,8-9H2,1-3H3;1H/t13-;/m1./s1
• InChIKey: PPRBQULKGQBSMF-BTQNPOSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(4-methoxyphenyl)methyl]amino}-3-methylbutan-1-ol hydrochloride
• IUPAC Traditional name: (2S)-2-{[(4-methoxyphenyl)methyl]amino}-3-methylbutan-1-ol hydrochloride
• Synonyms: (2S)-2-{[(4-methoxyphenyl)methyl]amino}-3-methylbutan-1-ol hydrochloride

Database IDs

• PubChem SID: 164303943
• PubChem CID: 71758372

CALCULATED PROPERTIES

• Acid pKa: 15.112089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.183276
• LogD (pH = 7.4): -0.0790523
• Log P: 1.9878916
• Molar Refractivity: 65.4759 cm^3
• Polarizability: 26.041899 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.074

Product Information

• Purity: 95%