2-(butylamino)butyl furan-2-carboxylate

C13H21NO3 — CID 82532214

IUPAC2-(butylamino)butyl furan-2-carboxylate
SMILESCCCCNC(CC)COC(=O)c1ccco1
InChIInChI=1S/C13H21NO3/c1-3-5-8-14-11(4-2)10-17-13(15)12-7-6-9-16-12/h6-7,9,11,14H,3-5,8,10H2,1-2H3
InChIKeyHWIBYSXBDSXWPA-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.60
Rot. Bonds8

About 2-(butylamino)butyl furan-2-carboxylate

2-(butylamino)butyl furan-2-carboxylate (PubChem CID 82532214) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-(butylamino)butyl furan-2-carboxylate.

Molecular Properties

Compound Name2-(butylamino)butyl furan-2-carboxylate
PubChem CID82532214
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-(butylamino)butyl furan-2-carboxylate
SMILESCCCCNC(CC)COC(=O)c1ccco1
InChIInChI=1S/C13H21NO3/c1-3-5-8-14-11(4-2)10-17-13(15)12-7-6-9-16-12/h6-7,9,11,14H,3-5,8,10H2,1-2H3
InChIKeyHWIBYSXBDSXWPA-UHFFFAOYSA-N
XLogP2.60
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)butyl furan-2-carboxylate?
The IUPAC name of 2-(butylamino)butyl furan-2-carboxylate (CID 82532214) is 2-(butylamino)butyl furan-2-carboxylate.
What is the SMILES notation for 2-(butylamino)butyl furan-2-carboxylate?
The canonical SMILES for 2-(butylamino)butyl furan-2-carboxylate is CCCCNC(CC)COC(=O)c1ccco1.
What is the InChIKey of 2-(butylamino)butyl furan-2-carboxylate?
The InChIKey is HWIBYSXBDSXWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-5-8-14-11(4-2)10-17-13(15)12-7-6-9-16-12/h6-7,9,11,14H,3-5,8,10H2,1-2H3.
What are the key properties of 2-(butylamino)butyl furan-2-carboxylate?
2-(butylamino)butyl furan-2-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)butyl furan-2-carboxylate is sourced from PubChem (CID 82532214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).