1-(2-aminoethoxy)-4-(propan-2-yl)benzene hydrochloride

• ChemBase ID: 258790
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: c1(ccc(cc1)OCCN)C(C)C.Cl
• Canonical SMILES: NCCOc1ccc(cc1)C(C)C.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-9(2)10-3-5-11(6-4-10)13-8-7-12;/h3-6,9H,7-8,12H2,1-2H3;1H
• InChIKey: FFIMOLQVWUHECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-(propan-2-yl)benzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-isopropylbenzene hydrochloride
• Synonyms: 1-(2-aminoethoxy)-4-(propan-2-yl)benzene hydrochloride

Database IDs

• MDL Number: MFCD11808691
• PubChem SID: 164314700
• PubChem CID: 42941141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.697998
• LogD (pH = 7.4): 0.40764022
• Log P: 2.2635999
• Molar Refractivity: 54.6618 cm^3
• Polarizability: 21.681635 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.689

Product Information

• Purity: 95%