1-(aminomethyl)-4-tert-butylcyclohexan-1-ol hydrochloride

• ChemBase ID: 272948
• Molecular Formular: C11H24ClNO
• Molecular Mass: 221.76736
• Monoisotopic Mass: 221.15464207
• SMILES: C(C1CCC(CC1)(O)CN)(C)(C)C.Cl
• Canonical SMILES: NCC1(O)CCC(CC1)C(C)(C)C.Cl
• InChI: InChI=1S/C11H23NO.ClH/c1-10(2,3)9-4-6-11(13,8-12)7-5-9;/h9,13H,4-8,12H2,1-3H3;1H
• InChIKey: WQUIOCMCKBHUQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-4-tert-butylcyclohexan-1-ol hydrochloride
• IUPAC Traditional name: 1-(aminomethyl)-4-tert-butylcyclohexan-1-ol hydrochloride
• Synonyms: 1-(aminomethyl)-4-tert-butylcyclohexan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD18483223
• PubChem SID: 164328858
• PubChem CID: 54592700

CALCULATED PROPERTIES

• Acid pKa: 14.428602
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2743648
• LogD (pH = 7.4): -0.45200863
• Log P: 1.7261324
• Molar Refractivity: 55.2882 cm^3
• Polarizability: 22.414919 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 2.572

Product Information

• Purity: 95%