ethyl 3-amino-3-[4-(propan-2-yloxy)phenyl]propanoate hydrochloride

• ChemBase ID: 35876
• Molecular Formular: C14H22ClNO3
• Molecular Mass: 287.78238
• Monoisotopic Mass: 287.12882125
• SMILES: C(C(=O)OCC)C(c1ccc(OC(C)C)cc1)N.Cl
• Canonical SMILES: CCOC(=O)CC(c1ccc(cc1)OC(C)C)N.Cl
• InChI: InChI=1S/C14H21NO3.ClH/c1-4-17-14(16)9-13(15)11-5-7-12(8-6-11)18-10(2)3;/h5-8,10,13H,4,9,15H2,1-3H3;1H
• InChIKey: RDNYHWFOGWMIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-3-[4-(propan-2-yloxy)phenyl]propanoate hydrochloride
• IUPAC Traditional name: ethyl 3-amino-3-(4-isopropoxyphenyl)propanoate hydrochloride
• Synonyms: Ethyl 3-amino-3-(4-isopropoxyphenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD06653254
• PubChem SID: 160999183
• PubChem CID: 16495485

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.863557
• LogD (pH = 7.4): 0.55731016
• Log P: 1.9921911
• Molar Refractivity: 70.1339 cm^3
• Polarizability: 28.021738 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false