[1-(propan-2-yloxy)cyclohexyl]methanamine

• ChemBase ID: 237162
• Molecular Formular: C10H21NO
• Molecular Mass: 171.27984
• Monoisotopic Mass: 171.1623143
• SMILES: C1(OC(C)C)(CN)CCCCC1
• Canonical SMILES: NCC1(CCCCC1)OC(C)C
• InChI: InChI=1S/C10H21NO/c1-9(2)12-10(8-11)6-4-3-5-7-10/h9H,3-8,11H2,1-2H3
• InChIKey: XFWOKQPHSDKFGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yloxy)cyclohexyl]methanamine
• IUPAC Traditional name: (1-isopropoxycyclohexyl)methanamine
• Synonyms: [1-(propan-2-yloxy)cyclohexyl]methanamine

Database IDs

• MDL Number: MFCD16683789
• PubChem SID: 164293072
• PubChem CID: 62107655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1676437
• LogD (pH = 7.4): -0.2595264
• Log P: 1.8239878
• Molar Refractivity: 51.0335 cm^3
• Polarizability: 20.644295 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.187

Product Information

• Purity: 95%