3-ethyladamantan-1-amine hydrochloride

• ChemBase ID: 55367
• Molecular Formular: C12H22ClN
• Molecular Mass: 215.76278
• Monoisotopic Mass: 215.14407739
• SMILES: C1C2CC3(CC1(CC(C2)C3)CC)N.Cl
• Canonical SMILES: CCC12CC3CC(C1)CC(C2)(C3)N.Cl
• InChI: InChI=1S/C12H21N.ClH/c1-2-11-4-9-3-10(5-11)7-12(13,6-9)8-11;/h9-10H,2-8,13H2,1H3;1H
• InChIKey: SLOLBBCVFZRLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyladamantan-1-amine hydrochloride
• IUPAC Traditional name: 1-aminoadamantane,3-ethyl hydrochloride
• Synonyms: (3-Ethyl-1-adamantyl)amine hydrochloride; (3-Ethyl-1-adamantyl)amine hydrochloride

Database IDs

• CAS Number: 41100-45-2
• MDL Number: MFCD02208195
• PubChem SID: 162060130
• PubChem CID: 12910654

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.81963396
• LogD (pH = 7.4): -0.63628113
• Log P: 2.2105634
• Molar Refractivity: 54.6117 cm^3
• Polarizability: 22.19729 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H22ClN

DETAILS

Sigma Aldrich - CBR00815

Other Notes
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Legal Information
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