5-[bis(2-methylpropyl)amino]furan-2-carboxylic acid

C13H21NO3 — CID 62206901

IUPAC5-[bis(2-methylpropyl)amino]furan-2-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-9(2)7-14(8-10(3)4)12-6-5-11(17-12)13(15)16/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)
InChIKeyOAAVAOUCAZBPDX-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.10
Rot. Bonds6

About 5-[bis(2-methylpropyl)amino]furan-2-carboxylic acid

5-[bis(2-methylpropyl)amino]furan-2-carboxylic acid (PubChem CID 62206901) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 5-[bis(2-methylpropyl)amino]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[bis(2-methylpropyl)amino]furan-2-carboxylic acid
PubChem CID62206901
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name5-[bis(2-methylpropyl)amino]furan-2-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-9(2)7-14(8-10(3)4)12-6-5-11(17-12)13(15)16/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)
InChIKeyOAAVAOUCAZBPDX-UHFFFAOYSA-N
XLogP3.10
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-methylpropyl(propan-2-yl)amino]furan-2-carboxylic acid
CID 62205507
5-[methyl(3-methylbutan-2-yl)amino]furan-2-carboxylic acid
CID 62206897
5-[butyl(ethyl)amino]furan-2-carboxylic acid
CID 62205838
5-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]furan-2-carboxylic acid
CID 55050135
1-[5-[2-methylpropyl(propan-2-yl)amino]furan-2-yl]ethanone
CID 104651665
5-[ethyl(furan-2-ylmethyl)amino]furan-2-carboxylic acid
CID 62206025
5-[3-(dimethylamino)propyl-methylamino]furan-2-carboxylic acid
CID 63700572
5-[[2-(dimethylamino)-2-methylpropyl]amino]furan-2-carboxylic acid
CID 62204256
1-[5-(diethylamino)furan-2-yl]ethanone
CID 82375806
5-[cyclopropyl(2-methylpropyl)sulfamoyl]furan-2-carboxylic acid
CID 60951974
furan-2,5-dicarboxylic acid;indigane
CID 174700126
5-[1-(2-methylpropoxyamino)ethyl]furan-2-carboxylic acid
CID 103261589

Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-methylpropyl)amino]furan-2-carboxylic acid?
The IUPAC name of 5-[bis(2-methylpropyl)amino]furan-2-carboxylic acid (CID 62206901) is 5-[bis(2-methylpropyl)amino]furan-2-carboxylic acid.
What is the SMILES notation for 5-[bis(2-methylpropyl)amino]furan-2-carboxylic acid?
The canonical SMILES for 5-[bis(2-methylpropyl)amino]furan-2-carboxylic acid is CC(C)CN(CC(C)C)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[bis(2-methylpropyl)amino]furan-2-carboxylic acid?
The InChIKey is OAAVAOUCAZBPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(2)7-14(8-10(3)4)12-6-5-11(17-12)13(15)16/h5-6,9-10H,7-8H2,1-4H3,(H,15,16).
What are the key properties of 5-[bis(2-methylpropyl)amino]furan-2-carboxylic acid?
5-[bis(2-methylpropyl)amino]furan-2-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-methylpropyl)amino]furan-2-carboxylic acid is sourced from PubChem (CID 62206901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).