butyl 3-aminobenzoate

• ChemBase ID: 56079
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: O(C(=O)c1cc(ccc1)N)CCCC
• Canonical SMILES: CCCCOC(=O)c1cccc(c1)N
• InChI: InChI=1S/C11H15NO2/c1-2-3-7-14-11(13)9-5-4-6-10(12)8-9/h4-6,8H,2-3,7,12H2,1H3
• InChIKey: FOFJXIVZCGTINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 3-aminobenzoate
• IUPAC Traditional name: butyl 3-aminobenzoate
• Synonyms: Butyl 3-aminobenzoate

Database IDs

• MDL Number: MFCD01112170
• PubChem SID: 162060842
• PubChem CID: 15914845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4704802
• LogD (pH = 7.4): 2.4716804
• Log P: 2.471696
• Molar Refractivity: 56.6573 cm^3
• Polarizability: 21.410097 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false