2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol

C13H15Cl2NO2 — CID 166892525

IUPAC2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol
SMILESCNC(C)C(O)(c1ccc2occc2c1)C(Cl)Cl
InChIInChI=1S/C13H15Cl2NO2/c1-8(16-2)13(17,12(14)15)10-3-4-11-9(7-10)5-6-18-11/h3-8,12,16-17H,1-2H3
InChIKeyIQNXBQAUFXHXPL-UHFFFAOYSA-N
MW288.17 g/mol
LogP3.03
Rot. Bonds4

About 2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol

2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol (PubChem CID 166892525) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol.

Molecular Properties

Compound Name2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol
PubChem CID166892525
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol
SMILESCNC(C)C(O)(c1ccc2occc2c1)C(Cl)Cl
InChIInChI=1S/C13H15Cl2NO2/c1-8(16-2)13(17,12(14)15)10-3-4-11-9(7-10)5-6-18-11/h3-8,12,16-17H,1-2H3
InChIKeyIQNXBQAUFXHXPL-UHFFFAOYSA-N
XLogP3.03
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol?
The IUPAC name of 2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol (CID 166892525) is 2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol.
What is the SMILES notation for 2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol?
The canonical SMILES for 2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol is CNC(C)C(O)(c1ccc2occc2c1)C(Cl)Cl.
What is the InChIKey of 2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol?
The InChIKey is IQNXBQAUFXHXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-8(16-2)13(17,12(14)15)10-3-4-11-9(7-10)5-6-18-11/h3-8,12,16-17H,1-2H3.
What are the key properties of 2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol?
2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol has a molecular weight of 288.17 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol is sourced from PubChem (CID 166892525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).