5-methyl-2-(propan-2-yl)azepane

• ChemBase ID: 276256
• Molecular Formular: C10H21N
• Molecular Mass: 155.28044
• Monoisotopic Mass: 155.16739968
• SMILES: N1C(CCC(CC1)C)C(C)C
• Canonical SMILES: CC1CCNC(CC1)C(C)C
• InChI: InChI=1S/C10H21N/c1-8(2)10-5-4-9(3)6-7-11-10/h8-11H,4-7H2,1-3H3
• InChIKey: SYLDGZKLJZOUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(propan-2-yl)azepane
• IUPAC Traditional name: 2-isopropyl-5-methylazepane
• Synonyms: 5-methyl-2-(propan-2-yl)azepane

Database IDs

• MDL Number: MFCD09866358
• PubChem SID: 164332166
• PubChem CID: 300307

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.546565
• LogD (pH = 7.4): -0.39546192
• Log P: 2.6931458
• Molar Refractivity: 49.3994 cm^3
• Polarizability: 19.986317 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.46

Product Information

• Purity: 95%