2-(2-methylpropyl)azepane

• ChemBase ID: 278377
• Molecular Formular: C10H21N
• Molecular Mass: 155.28044
• Monoisotopic Mass: 155.16739968
• SMILES: N1C(CC(C)C)CCCCC1
• Canonical SMILES: CC(CC1CCCCCN1)C
• InChI: InChI=1S/C10H21N/c1-9(2)8-10-6-4-3-5-7-11-10/h9-11H,3-8H2,1-2H3
• InChIKey: GRVWYQLLHYYWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)azepane
• IUPAC Traditional name: 2-(2-methylpropyl)azepane
• Synonyms: 2-(2-methylpropyl)azepane

Database IDs

• MDL Number: MFCD02663711
• PubChem SID: 164334287
• PubChem CID: 3990169

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.46610782
• LogD (pH = 7.4): -0.27003875
• Log P: 2.7727416
• Molar Refractivity: 49.5288 cm^3
• Polarizability: 19.986317 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.47

Product Information

• Purity: 95%