2-(4-ethylphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 180290
• Molecular Formular: C10H16ClN
• Molecular Mass: 185.69374
• Monoisotopic Mass: 185.0971272
• SMILES: c1(ccc(cc1)CCN)CC.Cl
• Canonical SMILES: NCCc1ccc(cc1)CC.Cl
• InChI: InChI=1S/C10H15N.ClH/c1-2-9-3-5-10(6-4-9)7-8-11;/h3-6H,2,7-8,11H2,1H3;1H
• InChIKey: PXTYDGYTBPGPIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-ethylphenyl)ethanamine hydrochloride
• Synonyms: 4-Ethylphenethylamine HCl

Database IDs

• CAS Number: 3166-88-9
• PubChem SID: 164236200
• PubChem CID: 21315529

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6651621
• LogD (pH = 7.4): 0.025808077
• Log P: 2.3456655
• Molar Refractivity: 48.9286 cm^3
• Polarizability: 19.128174 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true