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

C13H21NO3 — CID 103247314

IUPAC2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid
SMILESCCCCCC(C)NCc1occc1C(=O)O
InChIInChI=1S/C13H21NO3/c1-3-4-5-6-10(2)14-9-12-11(13(15)16)7-8-17-12/h7-8,10,14H,3-6,9H2,1-2H3,(H,15,16)
InChIKeyXIMHSIJVYQLNSK-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.04
Rot. Bonds8

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

2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid (PubChem CID 103247314) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid
PubChem CID103247314
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid
SMILESCCCCCC(C)NCc1occc1C(=O)O
InChIInChI=1S/C13H21NO3/c1-3-4-5-6-10(2)14-9-12-11(13(15)16)7-8-17-12/h7-8,10,14H,3-6,9H2,1-2H3,(H,15,16)
InChIKeyXIMHSIJVYQLNSK-UHFFFAOYSA-N
XLogP3.04
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.04
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-[(pent-4-yn-2-ylamino)methyl]furan-3-carboxylic acid
CID 103265984
2-[(hexylamino)methyl]furan-3-carboxylic acid
CID 103251782
2-(butylaminomethyl)furan-3-carboxylic acid
CID 103232661
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103265787
2-butylfuran-3-carboxylic acid
CID 10678677
2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid
CID 103262470
2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103243030
5-[(heptan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103247320
2-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103237953
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257628
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257184
2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid
CID 103242710

Frequently Asked Questions

What is the IUPAC name of 2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid (CID 103247314) is 2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid is CCCCCC(C)NCc1occc1C(=O)O.
What is the InChIKey of 2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid?
The InChIKey is XIMHSIJVYQLNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-4-5-6-10(2)14-9-12-11(13(15)16)7-8-17-12/h7-8,10,14H,3-6,9H2,1-2H3,(H,15,16).
What are the key properties of 2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid?
2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103247314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).