methyl 3-[4-(aminomethyl)phenyl]propanoate

• ChemBase ID: 799581
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(CCc1ccc(cc1)CN)OC
• Canonical SMILES: NCc1ccc(cc1)CCC(=O)OC
• InChI: InChI=1S/C11H15NO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-5H,6-8,12H2,1H3
• InChIKey: OQZWLJLXFNYXKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(aminomethyl)phenyl]propanoate
• IUPAC Traditional name: methyl 3-[4-(aminomethyl)phenyl]propanoate
• Synonyms: methyl 3-(4-(aminomethyl)phenyl)propanoate

Database IDs

• CAS Number: 100511-78-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6611648
• LogD (pH = 7.4): -0.72592175
• Log P: 1.3272252
• Molar Refractivity: 55.2091 cm^3
• Polarizability: 21.820524 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%