1-phenyl-1,4-diazepane

• ChemBase ID: 261621
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(c2ccccc2)CCCNCC1
• Canonical SMILES: N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C11H16N2/c1-2-5-11(6-3-1)13-9-4-7-12-8-10-13/h1-3,5-6,12H,4,7-10H2
• InChIKey: FAJGKPMGLMWSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1,4-diazepane
• IUPAC Traditional name: 1-phenyl-1,4-diazepane
• Synonyms: 1-phenyl-1,4-diazepane

Database IDs

• CAS Number: 61903-27-3
• MDL Number: MFCD00489693
• PubChem SID: 164317531
• PubChem CID: 10921049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5904652
• LogD (pH = 7.4): -0.6388366
• Log P: 1.605321
• Molar Refractivity: 56.1074 cm^3
• Polarizability: 21.505247 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.632

Product Information

• Purity: 95%