(4,4-dimethylcyclohexyl)methanamine

• ChemBase ID: 244110
• Molecular Formular: C9H19N
• Molecular Mass: 141.25386
• Monoisotopic Mass: 141.15174961
• SMILES: C1(CCC(CC1)CN)(C)C
• Canonical SMILES: NCC1CCC(CC1)(C)C
• InChI: InChI=1S/C9H19N/c1-9(2)5-3-8(7-10)4-6-9/h8H,3-7,10H2,1-2H3
• InChIKey: CXYBBWRPHLZXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,4-dimethylcyclohexyl)methanamine
• IUPAC Traditional name: (4,4-dimethylcyclohexyl)methanamine
• Synonyms: (4,4-dimethylcyclohexyl)methanamine

Database IDs

• MDL Number: MFCD20319761
• PubChem SID: 164300020
• PubChem CID: 64401906

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.94839853
• LogD (pH = 7.4): -0.53747797
• Log P: 2.0758905
• Molar Refractivity: 44.6875 cm^3
• Polarizability: 18.13941 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.024

Product Information

• Purity: 95%