5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid

C13H21NO4 — CID 106149092

IUPAC5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CNCC(C)(C)CCO)oc1C(=O)O
InChIInChI=1S/C13H21NO4/c1-9-6-10(18-11(9)12(16)17)7-14-8-13(2,3)4-5-15/h6,14-15H,4-5,7-8H2,1-3H3,(H,16,17)
InChIKeyCYAXNPZLKZXJGR-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.78
Rot. Bonds7

About 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid

5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 106149092) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid
PubChem CID106149092
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CNCC(C)(C)CCO)oc1C(=O)O
InChIInChI=1S/C13H21NO4/c1-9-6-10(18-11(9)12(16)17)7-14-8-13(2,3)4-5-15/h6,14-15H,4-5,7-8H2,1-3H3,(H,16,17)
InChIKeyCYAXNPZLKZXJGR-UHFFFAOYSA-N
XLogP1.78
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103462758
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid
CID 106143516
methyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 103923336
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103239577
3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
CID 103252064
3-methyl-5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylic acid
CID 103262594
5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103240042
5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103234085
5-[[2-[ethyl(propyl)amino]ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 114133673
3,3-dimethyl-4-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]butan-1-ol
CID 103708039

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid (CID 106149092) is 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CNCC(C)(C)CCO)oc1C(=O)O.
What is the InChIKey of 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is CYAXNPZLKZXJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9-6-10(18-11(9)12(16)17)7-14-8-13(2,3)4-5-15/h6,14-15H,4-5,7-8H2,1-3H3,(H,16,17).
What are the key properties of 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid?
5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 106149092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).