[3-(cyclohexyloxy)-2-hydroxypropyl](methyl)amine

• ChemBase ID: 30715
• Molecular Formular: C10H21NO2
• Molecular Mass: 187.27924
• Monoisotopic Mass: 187.15722892
• SMILES: O(CC(O)CNC)C1CCCCC1
• Canonical SMILES: CNCC(COC1CCCCC1)O
• InChI: InChI=1S/C10H21NO2/c1-11-7-9(12)8-13-10-5-3-2-4-6-10/h9-12H,2-8H2,1H3
• InChIKey: JFKAAPYQOAYPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclohexyloxy)-2-hydroxypropyl](methyl)amine
• IUPAC Traditional name: [3-(cyclohexyloxy)-2-hydroxypropyl](methyl)amine
• Synonyms: 1-Cyclohexyloxy-3-methylamino-propan-2-ol

Database IDs

• MDL Number: MFCD05668687
• PubChem SID: 160994022
• PubChem CID: 3159312

CALCULATED PROPERTIES

• Acid pKa: 14.107413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2674696
• LogD (pH = 7.4): -1.3250874
• Log P: 0.9290816
• Molar Refractivity: 52.7136 cm^3
• Polarizability: 21.256657 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false