2-(oxan-4-yl)-1-phenylethan-1-amine

• ChemBase ID: 248948
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: C(CC1CCOCC1)(c1ccccc1)N
• Canonical SMILES: NC(c1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C13H19NO/c14-13(12-4-2-1-3-5-12)10-11-6-8-15-9-7-11/h1-5,11,13H,6-10,14H2
• InChIKey: YVOLKFVPQYVOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yl)-1-phenylethan-1-amine
• IUPAC Traditional name: 2-(oxan-4-yl)-1-phenylethanamine
• Synonyms: 2-(oxan-4-yl)-1-phenylethan-1-amine

Database IDs

• MDL Number: MFCD16822263
• PubChem SID: 164304858
• PubChem CID: 62601067

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.060791
• LogD (pH = 7.4): -0.32899517
• Log P: 1.9471831
• Molar Refractivity: 62.1731 cm^3
• Polarizability: 24.729631 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.654

Product Information

• Purity: 95%