methyl 3-(2-aminoethyl)benzoate

• ChemBase ID: 160081
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(cccc(c1)CCN)C(=O)OC
• Canonical SMILES: NCCc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C10H13NO2/c1-13-10(12)9-4-2-3-8(7-9)5-6-11/h2-4,7H,5-6,11H2,1H3
• InChIKey: XMXYETFVQPTTJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-aminoethyl)benzoate
• IUPAC Traditional name: methyl 3-(2-aminoethyl)benzoate
• Synonyms: 3-(2-Aminoethyl)-benzoic Acid Methyl Ester; Methyl 3-(2-Aminoethyl)benzoate; 3-(2-Aminoethyl)benzoic Acid Methyl Ester

Database IDs

• CAS Number: 179003-00-0
• PubChem SID: 162254216
• PubChem CID: 10511548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6159271
• LogD (pH = 7.4): -0.87214434
• Log P: 1.3911524
• Molar Refractivity: 51.3117 cm^3
• Polarizability: 19.875618 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true