5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid;hydrochloride

C14H24ClNO3 — CID 45074786

IUPAC5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid;hydrochloride
SMILESCCN(CC)Cc1oc(C(C)(C)C)cc1C(=O)O.Cl
InChIInChI=1S/C14H23NO3.ClH/c1-6-15(7-2)9-11-10(13(16)17)8-12(18-11)14(3,4)5;/h8H,6-7,9H2,1-5H3,(H,16,17);1H
InChIKeyDTQLDIIBWDVADJ-UHFFFAOYSA-N
MW289.80 g/mol
LogP3.54
Rot. Bonds5

About 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid;hydrochloride

5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid;hydrochloride (PubChem CID 45074786) has the molecular formula C14H24ClNO3 and a molecular weight of 289.80 g/mol. Its IUPAC name is 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid;hydrochloride
PubChem CID45074786
Molecular FormulaC14H24ClNO3
Molecular Weight289.80 g/mol
Exact Mass289.14
IUPAC Name5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid;hydrochloride
SMILESCCN(CC)Cc1oc(C(C)(C)C)cc1C(=O)O.Cl
InChIInChI=1S/C14H23NO3.ClH/c1-6-15(7-2)9-11-10(13(16)17)8-12(18-11)14(3,4)5;/h8H,6-7,9H2,1-5H3,(H,16,17);1H
InChIKeyDTQLDIIBWDVADJ-UHFFFAOYSA-N
XLogP3.54
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid;hydrochloride?
The IUPAC name of 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid;hydrochloride (CID 45074786) is 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid;hydrochloride?
The canonical SMILES for 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid;hydrochloride is CCN(CC)Cc1oc(C(C)(C)C)cc1C(=O)O.Cl.
What is the InChIKey of 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid;hydrochloride?
The InChIKey is DTQLDIIBWDVADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3.ClH/c1-6-15(7-2)9-11-10(13(16)17)8-12(18-11)14(3,4)5;/h8H,6-7,9H2,1-5H3,(H,16,17);1H.
What are the key properties of 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid;hydrochloride?
5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid;hydrochloride has a molecular weight of 289.80 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(diethylaminomethyl)furan-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45074786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).