(1R)-1-(4-methylphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 293055
• Molecular Formular: C9H14ClN
• Molecular Mass: 171.66716
• Monoisotopic Mass: 171.08147713
• SMILES: N[C@@H](c1ccc(C)cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)[C@H](N)C.Cl
• InChI: InChI=1S/C9H13N.ClH/c1-7-3-5-9(6-4-7)8(2)10;/h3-6,8H,10H2,1-2H3;1H/t8-;/m1./s1
• InChIKey: QDWBCLYSNFCQGQ-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(4-methylphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1R)-1-(4-methylphenyl)ethanamine hydrochloride
• Synonyms: (R)-1-(p-Tolyl)ethanamine hydrochloride

Database IDs

• CAS Number: 404336-49-8
• MDL Number: MFCD00145202
• PubChem SID: 180678586
• PubChem CID: 53482091

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.97978616
• LogD (pH = 7.4): -0.25934198
• Log P: 2.0290108
• Molar Refractivity: 43.9914 cm^3
• Polarizability: 17.361088 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%