5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid

C12H19NO4 — CID 107318240

IUPAC5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNCCCCCO)cc1C(=O)O
InChIInChI=1S/C12H19NO4/c1-9-11(12(15)16)7-10(17-9)8-13-5-3-2-4-6-14/h7,13-14H,2-6,8H2,1H3,(H,15,16)
InChIKeyQRFCXVYYAQHMQO-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.54
Rot. Bonds8

About 5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid

5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 107318240) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID107318240
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNCCCCCO)cc1C(=O)O
InChIInChI=1S/C12H19NO4/c1-9-11(12(15)16)7-10(17-9)8-13-5-3-2-4-6-14/h7,13-14H,2-6,8H2,1H3,(H,15,16)
InChIKeyQRFCXVYYAQHMQO-UHFFFAOYSA-N
XLogP1.54
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid
CID 103250015
5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103238811
2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid
CID 103245932
4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 107853711
2-methyl-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-3-carboxylic acid
CID 103263206
5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103267771
5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103232935
5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 114139340
2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid
CID 103265710
methyl 5-[[3-(diethylamino)propylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219152
5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107816717
5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 106842840

Frequently Asked Questions

What is the IUPAC name of 5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid (CID 107318240) is 5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNCCCCCO)cc1C(=O)O.
What is the InChIKey of 5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is QRFCXVYYAQHMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-9-11(12(15)16)7-10(17-9)8-13-5-3-2-4-6-14/h7,13-14H,2-6,8H2,1H3,(H,15,16).
What are the key properties of 5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid?
5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 107318240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).