5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile

C12H18N2O2 — CID 106186279

IUPAC5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile
SMILESCC(C)(O)C(C)(C)NCc1ccc(C#N)o1
InChIInChI=1S/C12H18N2O2/c1-11(2,12(3,4)15)14-8-10-6-5-9(7-13)16-10/h5-6,14-15H,8H2,1-4H3
InChIKeyXEZLHDGJQQZKKI-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.79
Rot. Bonds4

About 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile

5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile (PubChem CID 106186279) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile
PubChem CID106186279
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile
SMILESCC(C)(O)C(C)(C)NCc1ccc(C#N)o1
InChIInChI=1S/C12H18N2O2/c1-11(2,12(3,4)15)14-8-10-6-5-9(7-13)16-10/h5-6,14-15H,8H2,1-4H3
InChIKeyXEZLHDGJQQZKKI-UHFFFAOYSA-N
XLogP1.79
TPSA69.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Propanedinitrile, (((2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)amino)ethyl)amino)(methylamino)methylene)-
CID 3077644
Propanedinitrile, (((2-(((5-((bis(1-methylethyl)amino)methyl)-2-furanyl)methyl)amino)ethyl)amino)(methylamino)methylene)-
CID 3077648
N-[(5-methyl-2-furyl)methyl]ethanamine
CID 4777647
3-((Furan-2-ylmethyl)amino)propanenitrile
CID 2063331
Methyl[(5-methylfuran-2-yl)methyl]amine
CID 2416532
(Furan-2-ylmethyl)(hexyl)amine
CID 4722616
N-Cyclopentyl-5-methyl-2-furanmethanamine
CID 850919
(5-Methyl-furan-2-ylmethyl)-(tetrahydro-furan-2-ylmethyl)-amine
CID 3152150
[2-(Dimethylamino)ethyl][(5-methylfuran-2-yl)methyl]amine
CID 1819114
3-{[(Furan-2-yl)methyl]amino}propan-1-ol
CID 3153468
Hexyl[(5-methylfuran-2-yl)methyl]amine
CID 28675323
N-(3-methylbutyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide
CID 3645280

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile?
The IUPAC name of 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile (CID 106186279) is 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile is CC(C)(O)C(C)(C)NCc1ccc(C#N)o1.
What is the InChIKey of 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile?
The InChIKey is XEZLHDGJQQZKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-11(2,12(3,4)15)14-8-10-6-5-9(7-13)16-10/h5-6,14-15H,8H2,1-4H3.
What are the key properties of 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile?
5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile has a molecular weight of 222.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile is sourced from PubChem (CID 106186279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).