N-(2-phenylethyl)oxolan-3-amine hydrochloride

• ChemBase ID: 236169
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: O1CCC(NCCc2ccccc2)C1.Cl
• Canonical SMILES: C1OCC(C1)NCCc1ccccc1.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-2-4-11(5-3-1)6-8-13-12-7-9-14-10-12;/h1-5,12-13H,6-10H2;1H
• InChIKey: BTSMALLDUVENEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)oxolan-3-amine hydrochloride
• IUPAC Traditional name: N-(2-phenylethyl)oxolan-3-amine hydrochloride
• Synonyms: N-(2-phenylethyl)oxolan-3-amine hydrochloride

Database IDs

• MDL Number: MFCD22196531
• PubChem SID: 164292079
• PubChem CID: 71755653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4559041
• LogD (pH = 7.4): -0.38522926
• Log P: 1.7214822
• Molar Refractivity: 57.6711 cm^3
• Polarizability: 22.807344 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.679

Product Information

• Purity: 95%