5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile

C12H18N2O2 — CID 115654952

IUPAC5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile
SMILESCOCC(NCc1ccc(C#N)o1)C(C)C
InChIInChI=1S/C12H18N2O2/c1-9(2)12(8-15-3)14-7-11-5-4-10(6-13)16-11/h4-5,9,12,14H,7-8H2,1-3H3
InChIKeyWHSKBXDIYRCKNU-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.91
Rot. Bonds6

About 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile

5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile (PubChem CID 115654952) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile
PubChem CID115654952
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile
SMILESCOCC(NCc1ccc(C#N)o1)C(C)C
InChIInChI=1S/C12H18N2O2/c1-9(2)12(8-15-3)14-7-11-5-4-10(6-13)16-11/h4-5,9,12,14H,7-8H2,1-3H3
InChIKeyWHSKBXDIYRCKNU-UHFFFAOYSA-N
XLogP1.91
TPSA58.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-iodofuran-2-yl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65047799
5-[(2-methoxyethylamino)methyl]furan-2-carbonitrile
CID 115651300
5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]furan-2-carbonitrile
CID 104865108
5-[(1-hydroxybutan-2-ylamino)methyl]furan-2-carbonitrile
CID 115651266
5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-carbonitrile
CID 114986469
5-[(1-cyclopropylethylamino)methyl]furan-2-carbonitrile
CID 115651606
5-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]furan-2-carbonitrile
CID 115651694
5-[(octan-4-ylamino)methyl]furan-2-carbonitrile
CID 113250138
5-[[4-(dimethylamino)butan-2-ylamino]methyl]furan-2-carbonitrile
CID 115652951
5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]furan-2-carbonitrile
CID 113481552
5-[[[(1R)-1-cyclopentylethyl]amino]methyl]furan-2-carbonitrile
CID 104865123
5-[[1-(4-fluorophenyl)ethylamino]methyl]furan-2-carbonitrile
CID 115651492

Frequently Asked Questions

What is the IUPAC name of 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile?
The IUPAC name of 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile (CID 115654952) is 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile is COCC(NCc1ccc(C#N)o1)C(C)C.
What is the InChIKey of 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile?
The InChIKey is WHSKBXDIYRCKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9(2)12(8-15-3)14-7-11-5-4-10(6-13)16-11/h4-5,9,12,14H,7-8H2,1-3H3.
What are the key properties of 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile?
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile has a molecular weight of 222.29 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]furan-2-carbonitrile is sourced from PubChem (CID 115654952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).