3-[(3-phenylpropyl)amino]propan-1-ol

• ChemBase ID: 262345
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: N(CCCO)CCCc1ccccc1
• Canonical SMILES: OCCCNCCCc1ccccc1
• InChI: InChI=1S/C12H19NO/c14-11-5-10-13-9-4-8-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2
• InChIKey: SKDUIZXONBSZOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-phenylpropyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(3-phenylpropyl)amino]propan-1-ol
• Synonyms: 3-[(3-phenylpropyl)amino]propan-1-ol

Database IDs

• MDL Number: MFCD11163093
• PubChem SID: 164318255
• PubChem CID: 28715676

CALCULATED PROPERTIES

• Acid pKa: 15.933838
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5817807
• LogD (pH = 7.4): -0.8437701
• Log P: 1.6346823
• Molar Refractivity: 59.8197 cm^3
• Polarizability: 23.47149 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 1.787

Product Information

• Purity: 95%