(1S)-1-(2,5-dimethylphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 245975
• Molecular Formular: C10H16ClN
• Molecular Mass: 185.69374
• Monoisotopic Mass: 185.0971272
• SMILES: c1(c(ccc(c1)C)C)[C@@H](N)C.Cl
• Canonical SMILES: Cc1ccc(c(c1)[C@@H](N)C)C.Cl
• InChI: InChI=1S/C10H15N.ClH/c1-7-4-5-8(2)10(6-7)9(3)11;/h4-6,9H,11H2,1-3H3;1H/t9-;/m0./s1
• InChIKey: XQDCTHGENBYORR-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,5-dimethylphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(2,5-dimethylphenyl)ethanamine hydrochloride
• Synonyms: (1S)-1-(2,5-dimethylphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12757570
• PubChem SID: 164301885
• PubChem CID: 53484695

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.46680194
• LogD (pH = 7.4): 0.24747726
• Log P: 2.542432
• Molar Refractivity: 49.0326 cm^3
• Polarizability: 19.12565 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.351

Product Information

• Purity: 95%