1-benzofuran-2-yl(cyclopropyl)methanamine

• ChemBase ID: 273304
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c1(oc2c(c1)cccc2)C(C1CC1)N
• Canonical SMILES: NC(c1cc2c(o1)cccc2)C1CC1
• InChI: InChI=1S/C12H13NO/c13-12(8-5-6-8)11-7-9-3-1-2-4-10(9)14-11/h1-4,7-8,12H,5-6,13H2
• InChIKey: TYOXHAPCASBZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzofuran-2-yl(cyclopropyl)methanamine
• IUPAC Traditional name: 1-benzofuran-2-yl(cyclopropyl)methanamine
• Synonyms: 1-benzofuran-2-yl(cyclopropyl)methanamine

Database IDs

• MDL Number: MFCD18483317
• PubChem SID: 164329214
• PubChem CID: 54592802

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6296772
• LogD (pH = 7.4): 1.000935
• Log P: 2.0184832
• Molar Refractivity: 54.8622 cm^3
• Polarizability: 22.919846 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.407

Product Information

• Purity: 95%