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

• ChemBase ID: 23934
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: C1(OCC(CN)O)CCCCC1.Cl
• Canonical SMILES: NCC(COC1CCCCC1)O.Cl
• InChI: InChI=1S/C9H19NO2.ClH/c10-6-8(11)7-12-9-4-2-1-3-5-9;/h8-9,11H,1-7,10H2;1H
• InChIKey: UHALNOCUXWHDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997550
• PubChem SID: 160987241
• PubChem CID: 46735890

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