5-[(2,2-dimethylbutylamino)methyl]furan-2-carbonitrile

C12H18N2O — CID 103460965

IUPAC5-[(2,2-dimethylbutylamino)methyl]furan-2-carbonitrile
SMILESCCC(C)(C)CNCc1ccc(C#N)o1
InChIInChI=1S/C12H18N2O/c1-4-12(2,3)9-14-8-11-6-5-10(7-13)15-11/h5-6,14H,4,8-9H2,1-3H3
InChIKeyNJXOGCCYPKWZMG-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.68
Rot. Bonds5

About 5-[(2,2-dimethylbutylamino)methyl]furan-2-carbonitrile

5-[(2,2-dimethylbutylamino)methyl]furan-2-carbonitrile (PubChem CID 103460965) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 5-[(2,2-dimethylbutylamino)methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[(2,2-dimethylbutylamino)methyl]furan-2-carbonitrile
PubChem CID103460965
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name5-[(2,2-dimethylbutylamino)methyl]furan-2-carbonitrile
SMILESCCC(C)(C)CNCc1ccc(C#N)o1
InChIInChI=1S/C12H18N2O/c1-4-12(2,3)9-14-8-11-6-5-10(7-13)15-11/h5-6,14H,4,8-9H2,1-3H3
InChIKeyNJXOGCCYPKWZMG-UHFFFAOYSA-N
XLogP2.68
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(2-hydroxy-2-methylpropyl)amino]methyl]furan-2-carbonitrile
CID 115653697
5-[(2-ethylbutylamino)methyl]furan-2-carbonitrile
CID 115653596
5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile
CID 106186279
5-[(2-methoxyethylamino)methyl]furan-2-carbonitrile
CID 115651300
5-[[2-[ethyl(methyl)amino]ethylamino]methyl]furan-2-carbonitrile
CID 115652842
5-[(benzylamino)methyl]furan-2-carbonitrile
CID 115651342
5-[(cyclooctylmethylamino)methyl]furan-2-carbonitrile
CID 119138452
5-[[(2,2-dimethylcyclopropyl)methylamino]methyl]furan-2-carbonitrile
CID 103699447
5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile
CID 115651259
5-[[(2-chlorophenyl)methylamino]methyl]furan-2-carbonitrile
CID 113242812
5-[[(3-methyloxetan-3-yl)methylamino]methyl]furan-2-carbonitrile
CID 115653866
5-[[(2-cyclopropyl-1-hydroxypropan-2-yl)amino]methyl]furan-2-carbonitrile
CID 115685161

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dimethylbutylamino)methyl]furan-2-carbonitrile?
The IUPAC name of 5-[(2,2-dimethylbutylamino)methyl]furan-2-carbonitrile (CID 103460965) is 5-[(2,2-dimethylbutylamino)methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[(2,2-dimethylbutylamino)methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[(2,2-dimethylbutylamino)methyl]furan-2-carbonitrile is CCC(C)(C)CNCc1ccc(C#N)o1.
What is the InChIKey of 5-[(2,2-dimethylbutylamino)methyl]furan-2-carbonitrile?
The InChIKey is NJXOGCCYPKWZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-4-12(2,3)9-14-8-11-6-5-10(7-13)15-11/h5-6,14H,4,8-9H2,1-3H3.
What are the key properties of 5-[(2,2-dimethylbutylamino)methyl]furan-2-carbonitrile?
5-[(2,2-dimethylbutylamino)methyl]furan-2-carbonitrile has a molecular weight of 206.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethylbutylamino)methyl]furan-2-carbonitrile is sourced from PubChem (CID 103460965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).