3,5-dimethyl-2-phenylmorpholine

• ChemBase ID: 273266
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: O1C(C(NC(C1)C)C)c1ccccc1
• Canonical SMILES: CC1NC(C)COC1c1ccccc1
• InChI: InChI=1S/C12H17NO/c1-9-8-14-12(10(2)13-9)11-6-4-3-5-7-11/h3-7,9-10,12-13H,8H2,1-2H3
• InChIKey: YKCSYIYQRSVLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2-phenylmorpholine
• IUPAC Traditional name: 3,5-dimethyl-2-phenylmorpholine
• Synonyms: 3,5-dimethyl-2-phenylmorpholine

Database IDs

• MDL Number: MFCD11653056
• PubChem SID: 164329176
• PubChem CID: 43367115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47092038
• LogD (pH = 7.4): 1.2440817
• Log P: 2.2060113
• Molar Refractivity: 56.8883 cm^3
• Polarizability: 22.881453 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%