1-tert-butyl-1,4-diazepane

• ChemBase ID: 265446
• Molecular Formular: C9H20N2
• Molecular Mass: 156.2685
• Monoisotopic Mass: 156.16264865
• SMILES: N1(C(C)(C)C)CCCNCC1
• Canonical SMILES: CC(N1CCNCCC1)(C)C
• InChI: InChI=1S/C9H20N2/c1-9(2,3)11-7-4-5-10-6-8-11/h10H,4-8H2,1-3H3
• InChIKey: NFTNAOZWHAOMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-1,4-diazepane
• IUPAC Traditional name: 1-tert-butyl-1,4-diazepane
• Synonyms: 1-tert-butyl-1,4-diazepane

Database IDs

• MDL Number: MFCD14690000
• PubChem SID: 164321356
• PubChem CID: 23592887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.480051
• LogD (pH = 7.4): -2.4308054
• Log P: 0.7681605
• Molar Refractivity: 49.4145 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%