5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid

C15H25NO3 — CID 61377893

IUPAC5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CN(CC(C)C)CC(C)C)oc1C(=O)O
InChIInChI=1S/C15H25NO3/c1-10(2)7-16(8-11(3)4)9-13-6-12(5)14(19-13)15(17)18/h6,10-11H,7-9H2,1-5H3,(H,17,18)
InChIKeyFHVKRKDYWSSLQM-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.40
Rot. Bonds7

About 5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid

5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 61377893) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid
PubChem CID61377893
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CN(CC(C)C)CC(C)C)oc1C(=O)O
InChIInChI=1S/C15H25NO3/c1-10(2)7-16(8-11(3)4)9-13-6-12(5)14(19-13)15(17)18/h6,10-11H,7-9H2,1-5H3,(H,17,18)
InChIKeyFHVKRKDYWSSLQM-UHFFFAOYSA-N
XLogP3.40
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(dipropylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 43621043
5-[[2-cyanopropyl(ethyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 54988281
3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 43621110
5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 79387056
3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid
CID 106446601
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
3-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)furan-2-carboxylic acid
CID 107753241
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
3-methyl-5-[[methyl(3-methylbutyl)amino]methyl]furan-2-carbohydrazide
CID 63579656
5-(butan-2-ylsulfonylmethyl)-3-methylfuran-2-carboxylic acid
CID 43621008
5-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 105415399
3-methyl-5-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]furan-2-carboxylic acid
CID 61451391

Frequently Asked Questions

What is the IUPAC name of 5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid (CID 61377893) is 5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CN(CC(C)C)CC(C)C)oc1C(=O)O.
What is the InChIKey of 5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is FHVKRKDYWSSLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-10(2)7-16(8-11(3)4)9-13-6-12(5)14(19-13)15(17)18/h6,10-11H,7-9H2,1-5H3,(H,17,18).
What are the key properties of 5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid?
5-[[bis(2-methylpropyl)amino]methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of 3.40, 7 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]methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 61377893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).