1-[4-(aminomethyl)phenyl]ethan-1-ol

• ChemBase ID: 259932
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(ccc(cc1)CN)C(O)C
• Canonical SMILES: NCc1ccc(cc1)C(O)C
• InChI: InChI=1S/C9H13NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5,7,11H,6,10H2,1H3
• InChIKey: RIYYBTSTPIEMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(aminomethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[4-(aminomethyl)phenyl]ethanol
• Synonyms: 1-[4-(aminomethyl)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD11610350
• PubChem SID: 164315842
• PubChem CID: 22612331

CALCULATED PROPERTIES

• Acid pKa: 14.796086
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2389286
• LogD (pH = 7.4): -1.2939429
• Log P: 0.7482395
• Molar Refractivity: 45.7661 cm^3
• Polarizability: 18.001957 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.365

Product Information

• Purity: 95%