(3S)-4-benzyl-3-methylmorpholine

• ChemBase ID: 795885
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: [C@@H]1(COCCN1Cc1ccccc1)C
• Canonical SMILES: C[C@H]1COCCN1Cc1ccccc1
• InChI: InChI=1S/C12H17NO/c1-11-10-14-8-7-13(11)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3/t11-/m0/s1
• InChIKey: GXNBKAFYCHTQPI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-benzyl-3-methylmorpholine
• IUPAC Traditional name: (3S)-4-benzyl-3-methylmorpholine
• Synonyms: (S)-4-Benzyl-3-MethylMorpholine

Database IDs

• CAS Number: 120800-91-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.07843862
• LogD (pH = 7.4): 1.733169
• Log P: 2.1127172
• Molar Refractivity: 58.094 cm^3
• Polarizability: 22.88399 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%