4-[(5E)-5-(phenylmethylidene)cyclopent-1-en-1-yl]morpholine

• ChemBase ID: 229116
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: C1(=CCC/C/1=C\c1ccccc1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)C1=CCC/C/1=C\c1ccccc1
• InChI: InChI=1S/C16H19NO/c1-2-5-14(6-3-1)13-15-7-4-8-16(15)17-9-11-18-12-10-17/h1-3,5-6,8,13H,4,7,9-12H2/b15-13+
• InChIKey: LQUYXHJQRGYRJR-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5E)-5-(phenylmethylidene)cyclopent-1-en-1-yl]morpholine
• IUPAC Traditional name: 4-[(5E)-5-(phenylmethylidene)cyclopent-1-en-1-yl]morpholine
• Synonyms: 4-(5-Benzylidene-cyclopent-1-enyl)-morpholine

Database IDs

• CAS Number: 94708-08-4
• MDL Number: MFCD06654896
• PubChem SID: 164285026
• PubChem CID: 5892943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.697037
• LogD (pH = 7.4): 2.6463058
• Log P: 2.692534
• Molar Refractivity: 76.9098 cm^3
• Polarizability: 28.733198 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.558

Product Information

• Purity: 95%