3-(benzylamino)propan-1-ol

• ChemBase ID: 161400
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1ccccc1CNCCCO
• Canonical SMILES: OCCCNCc1ccccc1
• InChI: InChI=1S/C10H15NO/c12-8-4-7-11-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2
• InChIKey: ZQJXSIOFSZYGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)propan-1-ol
• IUPAC Traditional name: 3-(benzylamino)propan-1-ol
• Synonyms: 3-[(Phenylmethyl)amino]-1-propanol; N-Benzyl-N-(3-hydroxypropyl)amine; NSC 165603; NSC 17283; N-Benzyl-3-aminopropanol; 3-(benzylamino)propan-1-ol

Database IDs

• CAS Number: 4720-29-0
• MDL Number: MFCD00020622
• PubChem SID: 162255535
• PubChem CID: 78448

CALCULATED PROPERTIES

• Acid pKa: 15.933823
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2585742
• LogD (pH = 7.4): -1.101186
• Log P: 0.90145236
• Molar Refractivity: 50.4637 cm^3
• Polarizability: 19.855267 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colorless Oil
• Hydrophobicity(logP): 1.247

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%

REFERENCES

• Araki, K., et al.: J. Med. Chem., 36, 1356 (1993)
• Fujieda, H., et al.: Bioorg. Med. Chem. Lett., 17, 4351 (1993)