2-(benzyloxy)ethan-1-amine

• ChemBase ID: 44478
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: NCCOCc1ccccc1
• Canonical SMILES: NCCOCc1ccccc1
• InChI: InChI=1S/C9H13NO/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8,10H2
• InChIKey: XJGVVOAKITWCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)ethan-1-amine
• IUPAC Traditional name: 2-(benzyloxy)ethanamine
• Synonyms: 2-(Benzyloxy)-1-ethanamine; 2-(benzyloxy)ethan-1-amine; 2-(benzyloxy)ethanamine

Database IDs

• CAS Number: 38336-04-8
• MDL Number: MFCD00235180
• PubChem SID: 162049241
• PubChem CID: 533868

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9310167
• LogD (pH = 7.4): -0.9549768
• Log P: 1.0520388
• Molar Refractivity: 45.5749 cm^3
• Polarizability: 18.082447 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 1.206

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95%; 95+%; 98%