[(oxan-3-yl)methyl][(1S)-1-phenylethyl]amine

• ChemBase ID: 797342
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: [C@@H](C)(NCC1COCCC1)c1ccccc1
• Canonical SMILES: C[C@@H](c1ccccc1)NCC1CCCOC1
• InChI: InChI=1S/C14H21NO/c1-12(14-7-3-2-4-8-14)15-10-13-6-5-9-16-11-13/h2-4,7-8,12-13,15H,5-6,9-11H2,1H3/t12-,13?/m0/s1
• InChIKey: FKZBCFYNNHATND-UEWDXFNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(oxan-3-yl)methyl][(1S)-1-phenylethyl]amine
• IUPAC Traditional name: (oxan-3-ylmethyl)[(1S)-1-phenylethyl]amine
• Synonyms: (1S)-1-Phenyl-N-((tetrahydro-2H-pyran-3-yl)Methyl)ethanaMine

Database IDs

• CAS Number: 1184000-97-2

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8068974
• LogD (pH = 7.4): -0.09595876
• Log P: 2.4115133
• Molar Refractivity: 66.9195 cm^3
• Polarizability: 26.575844 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Purity: 98%