3-(2-phenylethoxy)propan-1-amine

• ChemBase ID: 261093
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: NCCCOCCc1ccccc1
• Canonical SMILES: NCCCOCCc1ccccc1
• InChI: InChI=1S/C11H17NO/c12-8-4-9-13-10-7-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10,12H2
• InChIKey: ONEOQRJTHAYVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethoxy)propan-1-amine
• IUPAC Traditional name: 3-(2-phenylethoxy)propan-1-amine
• Synonyms: 3-(2-phenylethoxy)propan-1-amine

Database IDs

• MDL Number: MFCD08450447
• PubChem SID: 164317003
• PubChem CID: 18672790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6218003
• LogD (pH = 7.4): -1.1597362
• Log P: 1.4006597
• Molar Refractivity: 55.1953 cm^3
• Polarizability: 21.699017 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.752

Product Information

• Purity: 95%