[5-(3,5-dichlorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium

C13H14Cl2NO2+ — CID 7425172

IUPAC[5-(3,5-dichlorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium
SMILESOCC[NH2+]Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C13H13Cl2NO2/c14-10-5-9(6-11(15)7-10)13-2-1-12(18-13)8-16-3-4-17/h1-2,5-7,16-17H,3-4,8H2/p+1
InChIKeyBCNIROLOCVZMEX-UHFFFAOYSA-O
MW287.17 g/mol
LogP2.31
Rot. Bonds5

About [5-(3,5-dichlorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium

[5-(3,5-dichlorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium (PubChem CID 7425172) has the molecular formula C13H14Cl2NO2+ and a molecular weight of 287.17 g/mol. Its IUPAC name is [5-(3,5-dichlorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[5-(3,5-dichlorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium
PubChem CID7425172
Molecular FormulaC13H14Cl2NO2+
Molecular Weight287.17 g/mol
Exact Mass286.04
IUPAC Name[5-(3,5-dichlorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium
SMILESOCC[NH2+]Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C13H13Cl2NO2/c14-10-5-9(6-11(15)7-10)13-2-1-12(18-13)8-16-3-4-17/h1-2,5-7,16-17H,3-4,8H2/p+1
InChIKeyBCNIROLOCVZMEX-UHFFFAOYSA-O
XLogP2.31
TPSA49.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dichlorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium?
The IUPAC name of [5-(3,5-dichlorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium (CID 7425172) is [5-(3,5-dichlorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium.
What is the SMILES notation for [5-(3,5-dichlorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium?
The canonical SMILES for [5-(3,5-dichlorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium is OCC[NH2+]Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1.
What is the InChIKey of [5-(3,5-dichlorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium?
The InChIKey is BCNIROLOCVZMEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13Cl2NO2/c14-10-5-9(6-11(15)7-10)13-2-1-12(18-13)8-16-3-4-17/h1-2,5-7,16-17H,3-4,8H2/p+1.
What are the key properties of [5-(3,5-dichlorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium?
[5-(3,5-dichlorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium has a molecular weight of 287.17 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dichlorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium is sourced from PubChem (CID 7425172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).