2-(adamantane-1-carbonyl)-1-benzofuran-3-amine

• ChemBase ID: 114037
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)C12CC3CC(C2)CC(C1)C3
• Canonical SMILES: Nc1c2ccccc2oc1C(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H21NO2/c20-16-14-3-1-2-4-15(14)22-17(16)18(21)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13H,5-10,20H2
• InChIKey: SOUNGHXPIAJOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantane-1-carbonyl)-1-benzofuran-3-amine
• IUPAC Traditional name: 2-(adamantane-1-carbonyl)-1-benzofuran-3-amine
• Synonyms: 1-Adamantyl(3-amino-1-benzofuran-2-yl)methanone

Database IDs

• PubChem SID: 162106956
• PubChem CID: 7059241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.034214
• LogD (pH = 7.4): 4.034214
• Log P: 4.034214
• Molar Refractivity: 85.6244 cm^3
• Polarizability: 33.985573 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.25

Product Information

• Purity: 95+%