(2-phenylethyl)(propan-2-yl)amine hydrochloride

• ChemBase ID: 21495
• Molecular Formular: C11H18ClN
• Molecular Mass: 199.72032
• Monoisotopic Mass: 199.11277726
• SMILES: N(CCc1ccccc1)C(C)C.Cl
• Canonical SMILES: CC(NCCc1ccccc1)C.Cl
• InChI: InChI=1S/C11H17N.ClH/c1-10(2)12-9-8-11-6-4-3-5-7-11;/h3-7,10,12H,8-9H2,1-2H3;1H
• InChIKey: NNBIKELOFCERKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenylethyl)(propan-2-yl)amine hydrochloride
• IUPAC Traditional name: isopropyl(2-phenylethyl)amine hydrochloride
• Synonyms: N-Isopropyl-N-phenethylamine hydrochloride

Database IDs

• MDL Number: MFCD01708120
• PubChem SID: 160984802
• PubChem CID: 16641291

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6363035
• LogD (pH = 7.4): -0.13817774
• Log P: 2.593639
• Molar Refractivity: 53.2284 cm^3
• Polarizability: 21.058664 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false