2-(3-aminophenyl)ethyl acetate

• ChemBase ID: 248122
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(OCCc1cc(N)ccc1)C
• Canonical SMILES: CC(=O)OCCc1cccc(c1)N
• InChI: InChI=1S/C10H13NO2/c1-8(12)13-6-5-9-3-2-4-10(11)7-9/h2-4,7H,5-6,11H2,1H3
• InChIKey: KVDUZFDDVZEHJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)ethyl acetate
• IUPAC Traditional name: 2-(3-aminophenyl)ethyl acetate
• Synonyms: 2-(3-aminophenyl)ethyl acetate

Database IDs

• MDL Number: MFCD20697011
• PubChem SID: 164304032
• PubChem CID: 58722238

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0807447
• LogD (pH = 7.4): 1.1064192
• Log P: 1.1067567
• Molar Refractivity: 51.4808 cm^3
• Polarizability: 19.59644 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.052

Product Information

• Purity: 95%