4-(2-methylbutan-2-yl)cyclohexan-1-amine

• ChemBase ID: 26224
• Molecular Formular: C11H23N
• Molecular Mass: 169.30702
• Monoisotopic Mass: 169.18304974
• SMILES: C(C1CCC(N)CC1)(CC)(C)C
• Canonical SMILES: CCC(C1CCC(CC1)N)(C)C
• InChI: InChI=1S/C11H23N/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9-10H,4-8,12H2,1-3H3
• InChIKey: KEOJIGZPVOCBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylbutan-2-yl)cyclohexan-1-amine
• IUPAC Traditional name: 4-(2-methylbutan-2-yl)cyclohexan-1-amine
• Synonyms: 4-(1,1-Dimethylpropyl)cyclohexanamine

Database IDs

• MDL Number: MFCD03422590
• PubChem SID: 160989531
• PubChem CID: 4962391

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.09091047
• LogD (pH = 7.4): 0.19414392
• Log P: 2.9370344
• Molar Refractivity: 53.7073 cm^3
• Polarizability: 21.833244 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 226°C
• Hydrophobicity(logP): 3.742

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%