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

• ChemBase ID: 243882
• Molecular Formular: C12H22ClN
• Molecular Mass: 215.76278
• Monoisotopic Mass: 215.14407739
• SMILES: C12(CC3CC(C1)CC(C2)C3)[C@@H](N)C.Cl
• Canonical SMILES: C[C@@H](C12CC3CC(C2)CC(C1)C3)N.Cl
• InChI: InChI=1S/C12H21N.ClH/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12;/h8-11H,2-7,13H2,1H3;1H/t8-,9?,10?,11?,12?;/m0./s1
• InChIKey: OZBDFBJXRJWNAV-CPYWBCLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(adamantan-1-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(adamantan-1-yl)ethanamine hydrochloride
• Synonyms: (1S)-1-(adamantan-1-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22628399
• PubChem SID: 164299792
• PubChem CID: 16048571

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8055685
• LogD (pH = 7.4): -0.34652156
• Log P: 2.2170057
• Molar Refractivity: 54.5221 cm^3
• Polarizability: 22.19729 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.963

Product Information

• Purity: 95%