4-benzylmorpholine-2-carbonitrile

• ChemBase ID: 264968
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N1(CC(C#N)OCC1)Cc1ccccc1
• Canonical SMILES: N#CC1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H14N2O/c13-8-12-10-14(6-7-15-12)9-11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2
• InChIKey: NAWYNSSXFPEQKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylmorpholine-2-carbonitrile
• IUPAC Traditional name: 4-benzylmorpholine-2-carbonitrile
• Synonyms: 4-benzylmorpholine-2-carbonitrile

Database IDs

• CAS Number: 126645-52-1
• MDL Number: MFCD08751344
• PubChem SID: 164320878
• PubChem CID: 15651195

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3723295
• LogD (pH = 7.4): 1.4430501
• Log P: 1.4440306
• Molar Refractivity: 58.4844 cm^3
• Polarizability: 22.706367 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.232

Product Information

• Purity: 95%; 95+%; 98%