1-amino-3-(cyclohexyloxy)propan-2-ol

• ChemBase ID: 18605
• Molecular Formular: C9H19NO2
• Molecular Mass: 173.25266
• Monoisotopic Mass: 173.14157885
• SMILES: O(CC(O)CN)C1CCCCC1
• Canonical SMILES: NCC(COC1CCCCC1)O
• InChI: InChI=1S/C9H19NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h8-9,11H,1-7,10H2
• InChIKey: JEFHQYWOLXLTAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(cyclohexyloxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(cyclohexyloxy)propan-2-ol
• Synonyms: 1-amino-3-(cyclohexyloxy)propan-2-ol; 1-Amino-3-cyclohexyloxy-propan-2-ol

Database IDs

• CAS Number: 89100-83-4
• MDL Number: MFCD00526466
• PubChem SID: 160981912
• PubChem CID: 3021402

CALCULATED PROPERTIES

• Acid pKa: 14.114454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.494103
• LogD (pH = 7.4): -1.5771809
• Log P: 0.4965012
• Molar Refractivity: 47.939 cm^3
• Polarizability: 19.416607 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false