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

• ChemBase ID: 55385
• Molecular Formular: C12H22ClNO
• Molecular Mass: 231.76218
• Monoisotopic Mass: 231.13899201
• SMILES: C1C2CC3CC1CC(C3NCCO)C2.Cl
• Canonical SMILES: OCCNC1C2CC3CC1CC(C2)C3.Cl
• InChI: InChI=1S/C12H21NO.ClH/c14-2-1-13-12-10-4-8-3-9(6-10)7-11(12)5-8;/h8-14H,1-7H2;1H
• InChIKey: LRWIIBUSNDLULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24161-70-4
• MDL Number: MFCD01728088
• PubChem SID: 162060148
• PubChem CID: 64368

CALCULATED PROPERTIES

• Acid pKa: 15.601815
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9409423
• LogD (pH = 7.4): -1.5472187
• Log P: 1.2928221
• Molar Refractivity: 56.4359 cm^3
• Polarizability: 22.79212 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