2-chloro-N-(furan-2-ylmethyl)aniline

• ChemBase ID: 121427
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c1(occc1)CNc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1NCc1ccco1
• InChI: InChI=1S/C11H10ClNO/c12-10-5-1-2-6-11(10)13-8-9-4-3-7-14-9/h1-7,13H,8H2
• InChIKey: AZLFBUOESSYUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(furan-2-ylmethyl)aniline
• IUPAC Traditional name: 2-chloro-N-(furan-2-ylmethyl)aniline
• Synonyms: 2-chloro-N-(furan-2-ylmethyl)aniline

Database IDs

• PubChem SID: 162215780
• PubChem CID: 968933

CALCULATED PROPERTIES

• Acid pKa: 16.357578
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8346624
• LogD (pH = 7.4): 2.834787
• Log P: 2.8347883
• Molar Refractivity: 58.0601 cm^3
• Polarizability: 21.633566 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true