1-[(adamantan-1-yl)amino]propan-2-ol hydrochloride

• ChemBase ID: 55384
• Molecular Formular: C13H24ClNO
• Molecular Mass: 245.78876
• Monoisotopic Mass: 245.15464207
• SMILES: C1C2CC3(CC1CC(C3)C2)NCC(O)C.Cl
• Canonical SMILES: CC(CNC12CC3CC(C2)CC(C1)C3)O.Cl
• InChI: InChI=1S/C13H23NO.ClH/c1-9(15)8-14-13-5-10-2-11(6-13)4-12(3-10)7-13;/h9-12,14-15H,2-8H2,1H3;1H
• InChIKey: HZZGNTNKPVJDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(adamantan-1-yl)amino]propan-2-ol hydrochloride
• IUPAC Traditional name: 1-(adamantan-1-ylamino)propan-2-ol hydrochloride
• Synonyms: 1-(1-Adamantylamino)propan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD09743469
• PubChem SID: 162060147
• PubChem CID: 24721679

CALCULATED PROPERTIES

• Acid pKa: 15.295836
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6099004
• LogD (pH = 7.4): -1.2530221
• Log P: 1.625001
• Molar Refractivity: 61.0213 cm^3
• Polarizability: 24.635843 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false