2-[3-(3-phenylpropoxy)phenyl]ethan-1-amine

• ChemBase ID: 273578
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1c(OCCCc2ccccc2)cccc1CCN
• Canonical SMILES: NCCc1cccc(c1)OCCCc1ccccc1
• InChI: InChI=1S/C17H21NO/c18-12-11-16-8-4-10-17(14-16)19-13-5-9-15-6-2-1-3-7-15/h1-4,6-8,10,14H,5,9,11-13,18H2
• InChIKey: PLEPJSOEIOUDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-phenylpropoxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[3-(3-phenylpropoxy)phenyl]ethanamine
• Synonyms: 2-[3-(3-phenylpropoxy)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD09719646
• PubChem SID: 164329488
• PubChem CID: 22685049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67922366
• LogD (pH = 7.4): 1.4040285
• Log P: 3.6877072
• Molar Refractivity: 79.7182 cm^3
• Polarizability: 31.238682 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 3.828

Product Information

• Purity: 95%