1-(2-phenylethyl)-1,4-diazepane

• ChemBase ID: 91273
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1CCCN(CCc2ccccc2)CC1
• Canonical SMILES: N1CCCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C13H20N2/c1-2-5-13(6-3-1)7-11-15-10-4-8-14-9-12-15/h1-3,5-6,14H,4,7-12H2
• InChIKey: KWDPAPUJVTXSDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-phenylethyl)-1,4-diazepane
• Synonyms: 1-(2-Phenylethyl)-1,4-diazepane; 1-(2-Phenylethyl)homopiperazine 98%; 1-(2-phenylethyl)-1,4-diazepane

Database IDs

• CAS Number: 40389-67-1
• MDL Number: MFCD01320894
• PubChem SID: 162077977
• PubChem CID: 2737176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4120436
• LogD (pH = 7.4): -1.2642136
• Log P: 1.7273352
• Molar Refractivity: 64.9765 cm^3
• Polarizability: 25.522182 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant