1-(3-phenylpropyl)-1,4-diazepane

• ChemBase ID: 268033
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(CCCc2ccccc2)CCCNCC1
• Canonical SMILES: N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C14H22N2/c1-2-6-14(7-3-1)8-4-11-16-12-5-9-15-10-13-16/h1-3,6-7,15H,4-5,8-13H2
• InChIKey: QUITYRPYRQXLRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-phenylpropyl)-1,4-diazepane
• Synonyms: 1-(3-phenylpropyl)-1,4-diazepane

Database IDs

• CAS Number: 118157-05-4
• MDL Number: MFCD09055246
• PubChem SID: 164323943
• PubChem CID: 20118808

CALCULATED PROPERTIES

• Log P: 2.1719038
• Molar Refractivity: 69.5775 cm^3
• Polarizability: 27.369953 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0780356
• LogD (pH = 7.4): -0.9304978

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.227

Product Information

• Purity: 95%