3-(1-phenylethoxy)propan-1-amine

• ChemBase ID: 250167
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(C(OCCCN)C)ccccc1
• Canonical SMILES: NCCCOC(c1ccccc1)C
• InChI: InChI=1S/C11H17NO/c1-10(13-9-5-8-12)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9,12H2,1H3
• InChIKey: FTIIDZXBKULXCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-phenylethoxy)propan-1-amine
• IUPAC Traditional name: 3-(1-phenylethoxy)propan-1-amine
• Synonyms: 3-(1-phenylethoxy)propan-1-amine

Database IDs

• MDL Number: MFCD07339538
• PubChem SID: 164306077
• PubChem CID: 16226721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4938861
• LogD (pH = 7.4): -1.031812
• Log P: 1.5285735
• Molar Refractivity: 54.8591 cm^3
• Polarizability: 21.774488 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 254°C
• Hydrophobicity(logP): 1.964

Product Information

• Purity: 95%