4-tert-butyl-N-methylcyclohexan-1-amine hydrochloride

• ChemBase ID: 260092
• Molecular Formular: C11H24ClN
• Molecular Mass: 205.76796
• Monoisotopic Mass: 205.15972745
• SMILES: C(C1CCC(NC)CC1)(C)(C)C.Cl
• Canonical SMILES: CNC1CCC(CC1)C(C)(C)C.Cl
• InChI: InChI=1S/C11H23N.ClH/c1-11(2,3)9-5-7-10(12-4)8-6-9;/h9-10,12H,5-8H2,1-4H3;1H
• InChIKey: PDYXNLBBCOSYCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-methylcyclohexan-1-amine hydrochloride
• IUPAC Traditional name: 4-tert-butyl-N-methylcyclohexan-1-amine hydrochloride
• Synonyms: 4-tert-butyl-N-methylcyclohexan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12197115
• PubChem SID: 164316002
• PubChem CID: 45791494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.31223115
• LogD (pH = 7.4): -0.04465483
• Log P: 2.925046
• Molar Refractivity: 53.8809 cm^3
• Polarizability: 21.833244 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.359

Product Information

• Purity: 95%