ethyl 4-(aminomethyl)benzoate

• ChemBase ID: 262197
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(c1ccc(cc1)CN)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)CN
• InChI: InChI=1S/C10H13NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7,11H2,1H3
• InChIKey: WCTQEHGXBKFLKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(aminomethyl)benzoate
• IUPAC Traditional name: ethyl 4-(aminomethyl)benzoate
• Synonyms: ethyl 4-(aminomethyl)benzoate

Database IDs

• MDL Number: MFCD00748342
• PubChem SID: 164318107
• PubChem CID: 436161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5095165
• LogD (pH = 7.4): -0.4425009
• Log P: 1.4592992
• Molar Refractivity: 51.3053 cm^3
• Polarizability: 19.94989 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.592

Product Information

• Purity: 95%