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

C12H19NO3 — CID 103265230

IUPAC3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
SMILESCC(NCc1ccoc1C(=O)O)C(C)(C)C
InChIInChI=1S/C12H19NO3/c1-8(12(2,3)4)13-7-9-5-6-16-10(9)11(14)15/h5-6,8,13H,7H2,1-4H3,(H,14,15)
InChIKeyCCJZPDCAVBBYDX-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.50
Rot. Bonds4

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

3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid (PubChem CID 103265230) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
PubChem CID103265230
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
SMILESCC(NCc1ccoc1C(=O)O)C(C)(C)C
InChIInChI=1S/C12H19NO3/c1-8(12(2,3)4)13-7-9-5-6-16-10(9)11(14)15/h5-6,8,13H,7H2,1-4H3,(H,14,15)
InChIKeyCCJZPDCAVBBYDX-UHFFFAOYSA-N
XLogP2.50
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103230406
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-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103244049
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-[[(2-methylpropan-2-yl)oxyamino]methyl]furan-2-carboxylic acid
CID 103261384
3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103248056
3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103264402
3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103265333
3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid
CID 103248262

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid (CID 103265230) is 3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid is CC(NCc1ccoc1C(=O)O)C(C)(C)C.
What is the InChIKey of 3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid?
The InChIKey is CCJZPDCAVBBYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(12(2,3)4)13-7-9-5-6-16-10(9)11(14)15/h5-6,8,13H,7H2,1-4H3,(H,14,15).
What are the key properties of 3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid?
3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103265230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).