1-[4-(propan-2-yl)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 254891
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: c1(ccc(cc1)C(C)C)C(N)C.Cl
• Canonical SMILES: CC(c1ccc(cc1)C(N)C)C.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-8(2)10-4-6-11(7-5-10)9(3)12;/h4-9H,12H2,1-3H3;1H
• InChIKey: LMSMWEMLBQTBPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4-isopropylphenyl)ethanamine hydrochloride
• Synonyms: 1-(4-isopropylphenyl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD09971363
• PubChem SID: 164310801
• PubChem CID: 24684571

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2476464
• LogD (pH = 7.4): 0.4804491
• Log P: 2.7605984
• Molar Refractivity: 53.141 cm^3
• Polarizability: 21.053196 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.83

Product Information

• Purity: 95%