5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid

C13H15NO4 — CID 62268004

IUPAC5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1ccc(CN(C)Cc2cc(C(=O)O)co2)o1
InChIInChI=1S/C13H15NO4/c1-9-3-4-11(18-9)6-14(2)7-12-5-10(8-17-12)13(15)16/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyKUIOQIVATJYWLS-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.51
Rot. Bonds5

About 5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid

5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 62268004) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid
PubChem CID62268004
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1ccc(CN(C)Cc2cc(C(=O)O)co2)o1
InChIInChI=1S/C13H15NO4/c1-9-3-4-11(18-9)6-14(2)7-12-5-10(8-17-12)13(15)16/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyKUIOQIVATJYWLS-UHFFFAOYSA-N
XLogP2.51
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid
CID 43526411
5-[[methyl(thiophen-3-ylmethyl)amino]methyl]furan-3-carboxylic acid
CID 62268165
5-[[(2-bromophenyl)methyl-methylamino]methyl]furan-3-carboxylic acid
CID 55053760
5-[[methyl(2-methylsulfanylethyl)amino]methyl]furan-3-carboxylic acid
CID 112661456
2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid
CID 43526400
5-methoxy-2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]pyran-4-one
CID 135111048
5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid
CID 62268700
5-[[cyclopentylmethyl(methyl)amino]methyl]furan-3-carboxylic acid
CID 63631786
5-[[cyclopentyl(methyl)amino]methyl]furan-3-carboxylic acid
CID 62267288
4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]benzoic acid
CID 61198276
5-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]furan-3-carboxylic acid
CID 62269958
N,N'-dimethyl-N'-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine
CID 43526366

Frequently Asked Questions

What is the IUPAC name of 5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid (CID 62268004) is 5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid is Cc1ccc(CN(C)Cc2cc(C(=O)O)co2)o1.
What is the InChIKey of 5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is KUIOQIVATJYWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9-3-4-11(18-9)6-14(2)7-12-5-10(8-17-12)13(15)16/h3-5,8H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid?
5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 62268004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).