(1S)-1-(4-ethylphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 243927
• Molecular Formular: C10H16ClN
• Molecular Mass: 185.69374
• Monoisotopic Mass: 185.0971272
• SMILES: c1(ccc(cc1)CC)[C@@H](N)C.Cl
• Canonical SMILES: CCc1ccc(cc1)[C@@H](N)C.Cl
• InChI: InChI=1S/C10H15N.ClH/c1-3-9-4-6-10(7-5-9)8(2)11;/h4-8H,3,11H2,1-2H3;1H/t8-;/m0./s1
• InChIKey: VVCCRPRAEAGOHX-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-ethylphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(4-ethylphenyl)ethanamine hydrochloride
• Synonyms: (1S)-1-(4-ethylphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD16295041
• PubChem SID: 164299837
• PubChem CID: 53484688

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5349417
• LogD (pH = 7.4): 0.1893444
• Log P: 2.4735794
• Molar Refractivity: 48.5924 cm^3
• Polarizability: 19.207129 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.431

Product Information

• Purity: 95%