methyl 2-[4-(aminomethyl)phenoxy]propanoate hydrochloride

• ChemBase ID: 239448
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: C(=O)(C(Oc1ccc(cc1)CN)C)OC.Cl
• Canonical SMILES: NCc1ccc(cc1)OC(C(=O)OC)C.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-8(11(13)14-2)15-10-5-3-9(7-12)4-6-10;/h3-6,8H,7,12H2,1-2H3;1H
• InChIKey: JYGFZGNVAJDFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(aminomethyl)phenoxy]propanoate hydrochloride
• IUPAC Traditional name: methyl 2-[4-(aminomethyl)phenoxy]propanoate hydrochloride
• Synonyms: methyl 2-[4-(aminomethyl)phenoxy]propanoate hydrochloride

Database IDs

• MDL Number: MFCD22378743
• PubChem SID: 164295358
• PubChem CID: 71756412

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8537486
• LogD (pH = 7.4): -0.91323733
• Log P: 1.1339846
• Molar Refractivity: 56.3422 cm^3
• Polarizability: 22.501238 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.94

Product Information

• Purity: 95%