2-(adamantan-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 55374
• Molecular Formular: C12H22ClN
• Molecular Mass: 215.76278
• Monoisotopic Mass: 215.14407739
• SMILES: C1C2CC3C(C1CC(C2)C3)CCN.Cl
• Canonical SMILES: NCCC1C2CC3CC1CC(C2)C3.Cl
• InChI: InChI=1S/C12H21N.ClH/c13-2-1-12-10-4-8-3-9(6-10)7-11(12)5-8;/h8-12H,1-7,13H2;1H
• InChIKey: ZWTHERUIYKYPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(adamantan-2-yl)ethanamine hydrochloride
• Synonyms: [2-(2-Adamantyl)ethyl]amine hydrochloride

Database IDs

• MDL Number: MFCD09752669
• PubChem SID: 162060137
• PubChem CID: 18381484

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.94773954
• LogD (pH = 7.4): -0.5226155
• Log P: 2.0760639
• Molar Refractivity: 54.9318 cm^3
• Polarizability: 22.19729 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false