3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid

C11H17NO3 — CID 103230406

IUPAC3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid
SMILESCC(C)C(C)NCc1ccoc1C(=O)O
InChIInChI=1S/C11H17NO3/c1-7(2)8(3)12-6-9-4-5-15-10(9)11(13)14/h4-5,7-8,12H,6H2,1-3H3,(H,13,14)
InChIKeyWMLFMRNKDMOIRU-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.11
Rot. Bonds5

About 3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid

3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid (PubChem CID 103230406) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid
PubChem CID103230406
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid
SMILESCC(C)C(C)NCc1ccoc1C(=O)O
InChIInChI=1S/C11H17NO3/c1-7(2)8(3)12-6-9-4-5-15-10(9)11(13)14/h4-5,7-8,12H,6H2,1-3H3,(H,13,14)
InChIKeyWMLFMRNKDMOIRU-UHFFFAOYSA-N
XLogP2.11
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103244049
3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265230
3-[(2-methylpentan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103244149
3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103238278
3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid
CID 103264913
3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265840
3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 103245714
3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103248056
3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 106162250
3-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 103258080
3-[(1-cyclohexylpropylamino)methyl]furan-2-carboxylic acid
CID 103249972
3-[[(2-methylpropan-2-yl)oxyamino]methyl]furan-2-carboxylic acid
CID 103261384

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid (CID 103230406) is 3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid is CC(C)C(C)NCc1ccoc1C(=O)O.
What is the InChIKey of 3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid?
The InChIKey is WMLFMRNKDMOIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7(2)8(3)12-6-9-4-5-15-10(9)11(13)14/h4-5,7-8,12H,6H2,1-3H3,(H,13,14).
What are the key properties of 3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid?
3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103230406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).