(adamantan-1-ylmethyl)(methyl)amine hydrochloride

• ChemBase ID: 144027
• Molecular Formular: C12H22ClN
• Molecular Mass: 215.76278
• Monoisotopic Mass: 215.14407739
• SMILES: CNCC12CC3CC(C1)CC(C3)C2.Cl
• Canonical SMILES: CNCC12CC3CC(C2)CC(C1)C3.Cl
• InChI: InChI=1S/C12H21N.ClH/c1-13-8-12-5-9-2-10(6-12)4-11(3-9)7-12;/h9-11,13H,2-8H2,1H3;1H
• InChIKey: WGJPFMZKOPCWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (adamantan-1-ylmethyl)(methyl)amine hydrochloride
• IUPAC Traditional name: (adamantan-1-ylmethyl)(methyl)amine hydrochloride
• Synonyms: (1-Adamantylmethyl)methylamine hydrochloride; N-(1-adamantylmethyl)-N-methylamine hydrochloride

Database IDs

• CAS Number: 1773-99-5
• MDL Number: MFCD07687984
• PubChem SID: 162238244
• PubChem CID: 16269949

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0028387
• LogD (pH = 7.4): -0.67938197
• Log P: 2.2330112
• Molar Refractivity: 54.8779 cm^3
• Polarizability: 22.19729 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.76

Product Information

• Purity: 95%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C12H22ClN

DETAILS

Sigma Aldrich - CBR00755

Other Notes
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Legal Information
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