1-(2-aminoethoxy)-4-chloro-5-methyl-2-(propan-2-yl)benzene hydrochloride

• ChemBase ID: 31432
• Molecular Formular: C12H19Cl2NO
• Molecular Mass: 264.19136
• Monoisotopic Mass: 263.08436959
• SMILES: c1(cc(c(cc1OCCN)C)Cl)C(C)C.Cl
• Canonical SMILES: NCCOc1cc(C)c(cc1C(C)C)Cl.Cl
• InChI: InChI=1S/C12H18ClNO.ClH/c1-8(2)10-7-11(13)9(3)6-12(10)15-5-4-14;/h6-8H,4-5,14H2,1-3H3;1H
• InChIKey: YPTYPCQGJKVQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-chloro-5-methyl-2-(propan-2-yl)benzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-chloro-2-isopropyl-5-methylbenzene hydrochloride
• Synonyms: 2-(4-Chloro-2-isopropyl-5-methyl-phenoxy)-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD08072593
• PubChem SID: 160994739
• PubChem CID: 6471979

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41946915
• LogD (pH = 7.4): 1.5251129
• Log P: 3.3810658
• Molar Refractivity: 64.5078 cm^3
• Polarizability: 25.2786 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false