3-amino-2-benzylpropan-1-ol

• ChemBase ID: 256832
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: C(C(CN)CO)c1ccccc1
• Canonical SMILES: NCC(Cc1ccccc1)CO
• InChI: InChI=1S/C10H15NO/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2
• InChIKey: UZMQSDJABBJHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-benzylpropan-1-ol
• IUPAC Traditional name: 3-amino-2-benzylpropan-1-ol
• Synonyms: 3-amino-2-benzylpropan-1-ol

Database IDs

• MDL Number: MFCD09035721
• PubChem SID: 164312742
• PubChem CID: 12420872

CALCULATED PROPERTIES

• Acid pKa: 15.421213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2019525
• LogD (pH = 7.4): -1.420031
• Log P: 0.80209506
• Molar Refractivity: 50.1889 cm^3
• Polarizability: 19.778948 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.86

Product Information

• Purity: 95%