4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid;hydrochloride

C12H20ClNO3 — CID 6603152

IUPAC4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid;hydrochloride
SMILESCCc1oc(C(=O)O)cc1CN(CC)CC.Cl
InChIInChI=1S/C12H19NO3.ClH/c1-4-10-9(8-13(5-2)6-3)7-11(16-10)12(14)15;/h7H,4-6,8H2,1-3H3,(H,14,15);1H
InChIKeyPTKQOVRNUZHEAF-UHFFFAOYSA-N
MW261.75 g/mol
LogP2.80
Rot. Bonds6

About 4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid;hydrochloride

4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid;hydrochloride (PubChem CID 6603152) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is 4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid;hydrochloride
PubChem CID6603152
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC Name4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid;hydrochloride
SMILESCCc1oc(C(=O)O)cc1CN(CC)CC.Cl
InChIInChI=1S/C12H19NO3.ClH/c1-4-10-9(8-13(5-2)6-3)7-11(16-10)12(14)15;/h7H,4-6,8H2,1-3H3,(H,14,15);1H
InChIKeyPTKQOVRNUZHEAF-UHFFFAOYSA-N
XLogP2.80
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid;hydrochloride?
The IUPAC name of 4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid;hydrochloride (CID 6603152) is 4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid;hydrochloride?
The canonical SMILES for 4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid;hydrochloride is CCc1oc(C(=O)O)cc1CN(CC)CC.Cl.
What is the InChIKey of 4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid;hydrochloride?
The InChIKey is PTKQOVRNUZHEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3.ClH/c1-4-10-9(8-13(5-2)6-3)7-11(16-10)12(14)15;/h7H,4-6,8H2,1-3H3,(H,14,15);1H.
What are the key properties of 4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid;hydrochloride?
4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid;hydrochloride has a molecular weight of 261.75 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylaminomethyl)-5-ethylfuran-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 6603152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).