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

C12H19NO3 — CID 103264402

IUPAC3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
SMILESCCCC(C)(C)NCc1ccoc1C(=O)O
InChIInChI=1S/C12H19NO3/c1-4-6-12(2,3)13-8-9-5-7-16-10(9)11(14)15/h5,7,13H,4,6,8H2,1-3H3,(H,14,15)
InChIKeyXIKSJBFXASJZTN-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.65
Rot. Bonds6

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

3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid (PubChem CID 103264402) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
PubChem CID103264402
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
SMILESCCCC(C)(C)NCc1ccoc1C(=O)O
InChIInChI=1S/C12H19NO3/c1-4-6-12(2,3)13-8-9-5-7-16-10(9)11(14)15/h5,7,13H,4,6,8H2,1-3H3,(H,14,15)
InChIKeyXIKSJBFXASJZTN-UHFFFAOYSA-N
XLogP2.65
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid (CID 103264402) is 3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid is CCCC(C)(C)NCc1ccoc1C(=O)O.
What is the InChIKey of 3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid?
The InChIKey is XIKSJBFXASJZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-6-12(2,3)13-8-9-5-7-16-10(9)11(14)15/h5,7,13H,4,6,8H2,1-3H3,(H,14,15).
What are the key properties of 3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid?
3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103264402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).