4-(aminomethyl)-5-(2-methylpropyl)furan-2-carboxylic acid

C10H15NO3 — CID 1132921

IUPAC4-(aminomethyl)-5-(2-methylpropyl)furan-2-carboxylic acid
SMILESCC(C)Cc1oc(C(=O)O)cc1CN
InChIInChI=1S/C10H15NO3/c1-6(2)3-8-7(5-11)4-9(14-8)10(12)13/h4,6H,3,5,11H2,1-2H3,(H,12,13)
InChIKeySXWPUNDJOVTAKP-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.63
Rot. Bonds4

About 4-(aminomethyl)-5-(2-methylpropyl)furan-2-carboxylic acid

4-(aminomethyl)-5-(2-methylpropyl)furan-2-carboxylic acid (PubChem CID 1132921) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 4-(aminomethyl)-5-(2-methylpropyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)-5-(2-methylpropyl)furan-2-carboxylic acid
PubChem CID1132921
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name4-(aminomethyl)-5-(2-methylpropyl)furan-2-carboxylic acid
SMILESCC(C)Cc1oc(C(=O)O)cc1CN
InChIInChI=1S/C10H15NO3/c1-6(2)3-8-7(5-11)4-9(14-8)10(12)13/h4,6H,3,5,11H2,1-2H3,(H,12,13)
InChIKeySXWPUNDJOVTAKP-UHFFFAOYSA-N
XLogP1.63
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-5-(2-methylpropyl)furan-2-carboxylic acid?
The IUPAC name of 4-(aminomethyl)-5-(2-methylpropyl)furan-2-carboxylic acid (CID 1132921) is 4-(aminomethyl)-5-(2-methylpropyl)furan-2-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)-5-(2-methylpropyl)furan-2-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)-5-(2-methylpropyl)furan-2-carboxylic acid is CC(C)Cc1oc(C(=O)O)cc1CN.
What is the InChIKey of 4-(aminomethyl)-5-(2-methylpropyl)furan-2-carboxylic acid?
The InChIKey is SXWPUNDJOVTAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6(2)3-8-7(5-11)4-9(14-8)10(12)13/h4,6H,3,5,11H2,1-2H3,(H,12,13).
What are the key properties of 4-(aminomethyl)-5-(2-methylpropyl)furan-2-carboxylic acid?
4-(aminomethyl)-5-(2-methylpropyl)furan-2-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-5-(2-methylpropyl)furan-2-carboxylic acid is sourced from PubChem (CID 1132921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).