2-(oxolan-3-yl)-1-phenylethan-1-amine

• ChemBase ID: 242511
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C(CC1COCC1)(c1ccccc1)N
• Canonical SMILES: NC(c1ccccc1)CC1COCC1
• InChI: InChI=1S/C12H17NO/c13-12(8-10-6-7-14-9-10)11-4-2-1-3-5-11/h1-5,10,12H,6-9,13H2
• InChIKey: HYIULQRVPYFTAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-3-yl)-1-phenylethan-1-amine
• IUPAC Traditional name: 2-(oxolan-3-yl)-1-phenylethanamine
• Synonyms: 2-(oxolan-3-yl)-1-phenylethan-1-amine

Database IDs

• MDL Number: MFCD16858294
• PubChem SID: 164298421
• PubChem CID: 62720009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4272643
• LogD (pH = 7.4): -0.6935468
• Log P: 1.5805682
• Molar Refractivity: 57.4951 cm^3
• Polarizability: 22.883558 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.225

Product Information

• Purity: 95%