3-(3-methylbutylamino)propyl furan-2-carboxylate

C13H21NO3 — CID 82532005

IUPAC3-(3-methylbutylamino)propyl furan-2-carboxylate
SMILESCC(C)CCNCCCOC(=O)c1ccco1
InChIInChI=1S/C13H21NO3/c1-11(2)6-8-14-7-4-10-17-13(15)12-5-3-9-16-12/h3,5,9,11,14H,4,6-8,10H2,1-2H3
InChIKeyRMGZZIURFJCGGF-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.46
Rot. Bonds8

About 3-(3-methylbutylamino)propyl furan-2-carboxylate

3-(3-methylbutylamino)propyl furan-2-carboxylate (PubChem CID 82532005) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-(3-methylbutylamino)propyl furan-2-carboxylate.

Molecular Properties

Compound Name3-(3-methylbutylamino)propyl furan-2-carboxylate
PubChem CID82532005
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-(3-methylbutylamino)propyl furan-2-carboxylate
SMILESCC(C)CCNCCCOC(=O)c1ccco1
InChIInChI=1S/C13H21NO3/c1-11(2)6-8-14-7-4-10-17-13(15)12-5-3-9-16-12/h3,5,9,11,14H,4,6-8,10H2,1-2H3
InChIKeyRMGZZIURFJCGGF-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-methylbutylamino)propyl furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methylbutylamino)propyl 2-phenylacetate
CID 82531995
3-trimethylstannylpropyl furan-2-carboxylate
CID 12901421
3-(3-methylbutylamino)propyl 2-methylpropanoate
CID 82532012
6-chlorohexyl furan-2-carboxylate
CID 91704997
3-(furan-2-carbonyloxy)propane-1-sulfonic acid
CID 88573646
3-(furan-2-carbonyloxy)propane-1-sulfonate
CID 140586101
3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate
CID 82531989
bromomethyl furan-2-carboxylate
CID 54363056
bis(6-methylheptyl) furan-2,5-dicarboxylate
CID 126569599
2-(butylamino)butyl furan-2-carboxylate
CID 82532214
[2-(3-methylbutylamino)-2-oxoethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 18149797
methane;propan-2-yl furan-2-carboxylate
CID 157166715

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylamino)propyl furan-2-carboxylate?
The IUPAC name of 3-(3-methylbutylamino)propyl furan-2-carboxylate (CID 82532005) is 3-(3-methylbutylamino)propyl furan-2-carboxylate.
What is the SMILES notation for 3-(3-methylbutylamino)propyl furan-2-carboxylate?
The canonical SMILES for 3-(3-methylbutylamino)propyl furan-2-carboxylate is CC(C)CCNCCCOC(=O)c1ccco1.
What is the InChIKey of 3-(3-methylbutylamino)propyl furan-2-carboxylate?
The InChIKey is RMGZZIURFJCGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-11(2)6-8-14-7-4-10-17-13(15)12-5-3-9-16-12/h3,5,9,11,14H,4,6-8,10H2,1-2H3.
What are the key properties of 3-(3-methylbutylamino)propyl furan-2-carboxylate?
3-(3-methylbutylamino)propyl furan-2-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylamino)propyl furan-2-carboxylate is sourced from PubChem (CID 82532005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).