[1-(4-methylpiperazin-1-yl)cycloheptyl]methanamine

• ChemBase ID: 257872
• Molecular Formular: C13H27N3
• Molecular Mass: 225.37358
• Monoisotopic Mass: 225.22049788
• SMILES: N1(C2(CN)CCCCCC2)CCN(CC1)C
• Canonical SMILES: NCC1(CCCCCC1)N1CCN(CC1)C
• InChI: InChI=1S/C13H27N3/c1-15-8-10-16(11-9-15)13(12-14)6-4-2-3-5-7-13/h2-12,14H2,1H3
• InChIKey: JJMGKSYAXUJMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methylpiperazin-1-yl)cycloheptyl]methanamine
• IUPAC Traditional name: [1-(4-methylpiperazin-1-yl)cycloheptyl]methanamine
• Synonyms: [1-(4-methylpiperazin-1-yl)cycloheptyl]methylamine

Database IDs

• MDL Number: MFCD05201548
• PubChem SID: 164313782
• PubChem CID: 24705942

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9638925
• LogD (pH = 7.4): -1.4776862
• Log P: 1.4079131
• Molar Refractivity: 69.4928 cm^3
• Polarizability: 27.824001 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.269

Product Information

• Purity: 95%