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

C13H15NO4 — CID 43526400

IUPAC2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1ccc(CN(C)Cc2occc2C(=O)O)o1
InChIInChI=1S/C13H15NO4/c1-9-3-4-10(18-9)7-14(2)8-12-11(13(15)16)5-6-17-12/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeyOCZQPVSXOROTNM-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.51
Rot. Bonds5

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

2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 43526400) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid
PubChem CID43526400
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1ccc(CN(C)Cc2occc2C(=O)O)o1
InChIInChI=1S/C13H15NO4/c1-9-3-4-10(18-9)7-14(2)8-12-11(13(15)16)5-6-17-12/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeyOCZQPVSXOROTNM-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

5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid
CID 62268004
2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid
CID 107200663
N-methyl-1-[3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]methanamine
CID 62421902
3-methyl-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]butan-2-one
CID 79396289
3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid
CID 43526411
1-methoxy-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]propan-2-one
CID 107507272
2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115221615
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60650520
2-methyl-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]propan-2-ol
CID 60886966
methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid
CID 115170193
N,N'-dimethyl-N'-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine
CID 43526366
4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid
CID 154878088

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid (CID 43526400) is 2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid is Cc1ccc(CN(C)Cc2occc2C(=O)O)o1.
What is the InChIKey of 2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is OCZQPVSXOROTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9-3-4-10(18-9)7-14(2)8-12-11(13(15)16)5-6-17-12/h3-6H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid?
2-[[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 2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43526400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).