3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile

C14H20N2O — CID 114493808

IUPAC3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile
SMILESCCC(C)(O)CN(C)Cc1cccc(C#N)c1
InChIInChI=1S/C14H20N2O/c1-4-14(2,17)11-16(3)10-13-7-5-6-12(8-13)9-15/h5-8,17H,4,10-11H2,1-3H3
InChIKeyLGSOKZALEHPMOG-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.15
Rot. Bonds5

About 3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile

3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile (PubChem CID 114493808) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile
PubChem CID114493808
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile
SMILESCCC(C)(O)CN(C)Cc1cccc(C#N)c1
InChIInChI=1S/C14H20N2O/c1-4-14(2,17)11-16(3)10-13-7-5-6-12(8-13)9-15/h5-8,17H,4,10-11H2,1-3H3
InChIKeyLGSOKZALEHPMOG-UHFFFAOYSA-N
XLogP2.15
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile
CID 62968644
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide
CID 114291466
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
CID 65476778
3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile
CID 54942878
3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
CID 47053990
3-(2,2-dimethylbutyl)benzonitrile
CID 89172162
2-[(3-cyanophenyl)methyl-methylamino]acetohydrazide
CID 63585387
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
2-methyl-1-[methyl(pyridin-3-ylmethyl)amino]butan-2-ol
CID 114495365

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile (CID 114493808) is 3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile is CCC(C)(O)CN(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile?
The InChIKey is LGSOKZALEHPMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-4-14(2,17)11-16(3)10-13-7-5-6-12(8-13)9-15/h5-8,17H,4,10-11H2,1-3H3.
What are the key properties of 3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile?
3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile is sourced from PubChem (CID 114493808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).