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

C9H13NO4 — CID 103238182

IUPAC3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CNCCCO
InChIInChI=1S/C9H13NO4/c11-4-1-3-10-6-7-2-5-14-8(7)9(12)13/h2,5,10-11H,1,3-4,6H2,(H,12,13)
InChIKeyFSWCPSMFKZCHAZ-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.45
Rot. Bonds6

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

3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid (PubChem CID 103238182) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid
PubChem CID103238182
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CNCCCO
InChIInChI=1S/C9H13NO4/c11-4-1-3-10-6-7-2-5-14-8(7)9(12)13/h2,5,10-11H,1,3-4,6H2,(H,12,13)
InChIKeyFSWCPSMFKZCHAZ-UHFFFAOYSA-N
XLogP0.45
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.45
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

3-[(hexylamino)methyl]furan-2-carboxylic acid
CID 103251780
3-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-2-carboxylic acid
CID 103248940
3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid
CID 103251997
3-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]furan-2-carboxylic acid
CID 103241515
3-[[2-(methanesulfonamido)ethylamino]methyl]furan-2-carboxylic acid
CID 103238998
3-[[[3-(tert-butylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid
CID 103263112
3-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]furan-2-carboxylic acid
CID 103251695
3-[[(4-bromophenyl)methylamino]methyl]furan-2-carboxylic acid
CID 103234932
4-[(2-methoxycarbonylfuran-3-yl)methylamino]butanoic acid
CID 60782689
3-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]furan-2-carboxylic acid
CID 103268076
3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid
CID 103237829
3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103238278

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid (CID 103238182) is 3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid is O=C(O)c1occc1CNCCCO.
What is the InChIKey of 3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid?
The InChIKey is FSWCPSMFKZCHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-4-1-3-10-6-7-2-5-14-8(7)9(12)13/h2,5,10-11H,1,3-4,6H2,(H,12,13).
What are the key properties of 3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid?
3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxypropylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103238182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).