2-amino-1-(3-methylphenyl)ethan-1-ol

• ChemBase ID: 240447
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(cc(ccc1)C)C(O)CN
• Canonical SMILES: NCC(c1cccc(c1)C)O
• InChI: InChI=1S/C9H13NO/c1-7-3-2-4-8(5-7)9(11)6-10/h2-5,9,11H,6,10H2,1H3
• InChIKey: RMZOTKNVCPHART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-methylphenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(3-methylphenyl)ethanol
• Synonyms: 2-amino-1-(3-methylphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09041807
• PubChem SID: 164296357
• PubChem CID: 13482511

CALCULATED PROPERTIES

• Acid pKa: 14.153682
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9538252
• LogD (pH = 7.4): -0.7378774
• Log P: 0.9821007
• Molar Refractivity: 45.5351 cm^3
• Polarizability: 17.927084 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%