2-methylpropyl 4-aminobenzoate

• ChemBase ID: 106825
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CC(C)COC(=O)c1ccc(N)cc1
• Canonical SMILES: CC(COC(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8H,7,12H2,1-2H3
• InChIKey: PUYOAVGNCWPANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 4-aminobenzoate
• IUPAC Traditional name: isobutyl p-aminobenzoate
• Synonyms: ISOBUTYL p-AMINOBENZOATE; isobutyl 4-aminobenzoate

Database IDs

• CAS Number: 94-14-4
• PubChem SID: 162093465
• PubChem CID: 7176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3911643
• LogD (pH = 7.4): 2.3920882
• Log P: 2.3921
• Molar Refractivity: 56.5279 cm^3
• Polarizability: 21.409348 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201562

MP Biomedicals Rare Chemical collection