2-(butylaminomethyl)furan-3-carboxylic acid

C10H15NO3 — CID 103232661

IUPAC2-(butylaminomethyl)furan-3-carboxylic acid
SMILESCCCCNCc1occc1C(=O)O
InChIInChI=1S/C10H15NO3/c1-2-3-5-11-7-9-8(10(12)13)4-6-14-9/h4,6,11H,2-3,5,7H2,1H3,(H,12,13)
InChIKeyWJKCCHTVSGUQDQ-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.87
Rot. Bonds6

About 2-(butylaminomethyl)furan-3-carboxylic acid

2-(butylaminomethyl)furan-3-carboxylic acid (PubChem CID 103232661) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-(butylaminomethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-(butylaminomethyl)furan-3-carboxylic acid
PubChem CID103232661
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-(butylaminomethyl)furan-3-carboxylic acid
SMILESCCCCNCc1occc1C(=O)O
InChIInChI=1S/C10H15NO3/c1-2-3-5-11-7-9-8(10(12)13)4-6-14-9/h4,6,11H,2-3,5,7H2,1H3,(H,12,13)
InChIKeyWJKCCHTVSGUQDQ-UHFFFAOYSA-N
XLogP1.87
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(hexylamino)methyl]furan-3-carboxylic acid
CID 103251782
2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid
CID 103242710
2-[(2-hydroxyethylamino)methyl]furan-3-carboxylic acid
CID 103238234
2-butylfuran-3-carboxylic acid
CID 10678677
2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]furan-3-carboxylic acid
CID 106238447
2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103247314
2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid
CID 106004291
2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid
CID 103250212
2-[[2-(2-methylpropoxy)ethylamino]methyl]furan-3-carboxylic acid
CID 103267603
2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid
CID 103250437
2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 103239789
2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid
CID 103235122

Frequently Asked Questions

What is the IUPAC name of 2-(butylaminomethyl)furan-3-carboxylic acid?
The IUPAC name of 2-(butylaminomethyl)furan-3-carboxylic acid (CID 103232661) is 2-(butylaminomethyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-(butylaminomethyl)furan-3-carboxylic acid?
The canonical SMILES for 2-(butylaminomethyl)furan-3-carboxylic acid is CCCCNCc1occc1C(=O)O.
What is the InChIKey of 2-(butylaminomethyl)furan-3-carboxylic acid?
The InChIKey is WJKCCHTVSGUQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-3-5-11-7-9-8(10(12)13)4-6-14-9/h4,6,11H,2-3,5,7H2,1H3,(H,12,13).
What are the key properties of 2-(butylaminomethyl)furan-3-carboxylic acid?
2-(butylaminomethyl)furan-3-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylaminomethyl)furan-3-carboxylic acid is sourced from PubChem (CID 103232661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).