2-amino-1-(4-methylphenyl)ethan-1-ol hydrochloride

• ChemBase ID: 240119
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: c1(ccc(cc1)C)C(O)CN.Cl
• Canonical SMILES: NCC(c1ccc(cc1)C)O.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-7-2-4-8(5-3-7)9(11)6-10;/h2-5,9,11H,6,10H2,1H3;1H
• InChIKey: YMWQMVMCQBWNSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-methylphenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-methylphenyl)ethanol hydrochloride
• Synonyms: 2-amino-1-(4-methylphenyl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD09028159
• PubChem SID: 164296029
• PubChem CID: 12433513

CALCULATED PROPERTIES

• Acid pKa: 14.159834
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9568713
• LogD (pH = 7.4): -0.7522655
• Log P: 0.9821007
• Molar Refractivity: 45.5351 cm^3
• Polarizability: 17.927032 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.774

Product Information

• Purity: 95%