2-amino-N-cycloheptyl-N-methylpentanamide hydrochloride

• ChemBase ID: 242322
• Molecular Formular: C13H27ClN2O
• Molecular Mass: 262.81928
• Monoisotopic Mass: 262.18119117
• SMILES: C(=O)(N(C1CCCCCC1)C)C(N)CCC.Cl
• Canonical SMILES: CCCC(C(=O)N(C1CCCCCC1)C)N.Cl
• InChI: InChI=1S/C13H26N2O.ClH/c1-3-8-12(14)13(16)15(2)11-9-6-4-5-7-10-11;/h11-12H,3-10,14H2,1-2H3;1H
• InChIKey: NCHSRMSEANKFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-cycloheptyl-N-methylpentanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-cycloheptyl-N-methylpentanamide hydrochloride
• Synonyms: 2-amino-N-cycloheptyl-N-methylpentanamide hydrochloride

Database IDs

• MDL Number: MFCD22566029
• PubChem SID: 164298232
• PubChem CID: 71756993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.407083
• LogD (pH = 7.4): 1.205365
• Log P: 2.2726285
• Molar Refractivity: 66.8531 cm^3
• Polarizability: 26.681845 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.782

Product Information

• Purity: 95%