3-[(hexylamino)methyl]furan-2-carboxylic acid

C12H19NO3 — CID 103251780

IUPAC3-[(hexylamino)methyl]furan-2-carboxylic acid
SMILESCCCCCCNCc1ccoc1C(=O)O
InChIInChI=1S/C12H19NO3/c1-2-3-4-5-7-13-9-10-6-8-16-11(10)12(14)15/h6,8,13H,2-5,7,9H2,1H3,(H,14,15)
InChIKeyDTFLRNTYWKEQDP-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.65
Rot. Bonds8

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

3-[(hexylamino)methyl]furan-2-carboxylic acid (PubChem CID 103251780) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[(hexylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(hexylamino)methyl]furan-2-carboxylic acid
PubChem CID103251780
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[(hexylamino)methyl]furan-2-carboxylic acid
SMILESCCCCCCNCc1ccoc1C(=O)O
InChIInChI=1S/C12H19NO3/c1-2-3-4-5-7-13-9-10-6-8-16-11(10)12(14)15/h6,8,13H,2-5,7,9H2,1H3,(H,14,15)
InChIKeyDTFLRNTYWKEQDP-UHFFFAOYSA-N
XLogP2.65
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.65
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

3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid
CID 103238182
3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid
CID 103251997
3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid
CID 103241515
2-[(hexylamino)methyl]furan-3-carboxylic acid
CID 103251782
3-[[2-(methanesulfonamido)ethylamino]methyl]furan-2-carboxylic acid
CID 103238998
3-(pentylsulfanylmethyl)furan-2-carboxylic acid
CID 107746142
3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid
CID 103263112
3-(heptoxymethyl)furan-2-carboxylic acid
CID 43153152
3-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-2-carboxylic acid
CID 103248940
3-[[[2-(diethylamino)-2-oxoethyl]amino]methyl]furan-2-carboxylic acid
CID 103263564
4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid
CID 60782689
3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103264402

Frequently Asked Questions

What is the IUPAC name of 3-[(hexylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(hexylamino)methyl]furan-2-carboxylic acid (CID 103251780) is 3-[(hexylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(hexylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(hexylamino)methyl]furan-2-carboxylic acid is CCCCCCNCc1ccoc1C(=O)O.
What is the InChIKey of 3-[(hexylamino)methyl]furan-2-carboxylic acid?
The InChIKey is DTFLRNTYWKEQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-4-5-7-13-9-10-6-8-16-11(10)12(14)15/h6,8,13H,2-5,7,9H2,1H3,(H,14,15).
What are the key properties of 3-[(hexylamino)methyl]furan-2-carboxylic acid?
3-[(hexylamino)methyl]furan-2-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(hexylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103251780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).