5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid

C15H14N2O3 — CID 62970029

IUPAC5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid
SMILESCN(Cc1cccc(C#N)c1)Cc1ccc(C(=O)O)o1
InChIInChI=1S/C15H14N2O3/c1-17(9-12-4-2-3-11(7-12)8-16)10-13-5-6-14(20-13)15(18)19/h2-7H,9-10H2,1H3,(H,18,19)
InChIKeyXYGNEZOESLCTSK-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.48
Rot. Bonds5

About 5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid

5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid (PubChem CID 62970029) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid
PubChem CID62970029
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid
SMILESCN(Cc1cccc(C#N)c1)Cc1ccc(C(=O)O)o1
InChIInChI=1S/C15H14N2O3/c1-17(9-12-4-2-3-11(7-12)8-16)10-13-5-6-14(20-13)15(18)19/h2-7H,9-10H2,1H3,(H,18,19)
InChIKeyXYGNEZOESLCTSK-UHFFFAOYSA-N
XLogP2.48
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carbohydrazide
CID 63585765
3-[[(5-bromofuran-2-yl)methyl-methylamino]methyl]benzonitrile
CID 37421336
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
CID 65476778
5-[[methyl(pyridin-4-ylmethyl)amino]methyl]furan-2-carboxylic acid
CID 43564388
5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid
CID 62312630
(E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid
CID 55237302
3-[[(3-cyanophenyl)methyl-methylamino]methyl]-N-phenylbenzamide
CID 87021499
2-[(3-cyanophenyl)methyl-methylamino]acetohydrazide
CID 63585387
3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid
CID 43526411
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid (CID 62970029) is 5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid is CN(Cc1cccc(C#N)c1)Cc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid?
The InChIKey is XYGNEZOESLCTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-17(9-12-4-2-3-11(7-12)8-16)10-13-5-6-14(20-13)15(18)19/h2-7H,9-10H2,1H3,(H,18,19).
What are the key properties of 5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid?
5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 62970029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).