1-amino-3-(1-phenylpropoxy)propan-2-ol

• ChemBase ID: 113520
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: O(C(c1ccccc1)CC)CC(O)CN
• Canonical SMILES: CCC(c1ccccc1)OCC(CN)O
• InChI: InChI=1S/C12H19NO2/c1-2-12(15-9-11(14)8-13)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9,13H2,1H3
• InChIKey: DVMKGKGMWDJEAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(1-phenylpropoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(1-phenylpropoxy)propan-2-ol
• Synonyms: 1-Amino-3-(1-phenylpropoxy)propan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD04426768
• PubChem SID: 162098962
• PubChem CID: 2770896

CALCULATED PROPERTIES

• Acid pKa: 14.113605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6298022
• LogD (pH = 7.4): -0.71287316
• Log P: 1.3608012
• Molar Refractivity: 60.4802 cm^3
• Polarizability: 24.212748 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.583

Product Information

• Purity: 95+%
• Salt Data: HCl