4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile

C14H20N2O — CID 103911853

IUPAC4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile
SMILESCC(C)(O)C(C)(C)NCc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O/c1-13(2,14(3,4)17)16-10-12-7-5-11(9-15)6-8-12/h5-8,16-17H,10H2,1-4H3
InChIKeyQNBOQHLYLBHNJT-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.20
Rot. Bonds4

About 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile

4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile (PubChem CID 103911853) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile
PubChem CID103911853
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile
SMILESCC(C)(O)C(C)(C)NCc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O/c1-13(2,14(3,4)17)16-10-12-7-5-11(9-15)6-8-12/h5-8,16-17H,10H2,1-4H3
InChIKeyQNBOQHLYLBHNJT-UHFFFAOYSA-N
XLogP2.20
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile
CID 43740761
5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]furan-2-carbonitrile
CID 106186279
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
N-[(4-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847790
4-[(chloroamino)methyl]benzonitrile;hydrate
CID 142785100
4-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60776871
4-[(4-hydroxyanilino)methyl]benzonitrile
CID 43742708
2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124792
4-(2-cyano-2-methylpropyl)benzonitrile
CID 11830101
4-(anilinomethyl)benzonitrile
CID 11148468
4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile
CID 139301254

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile (CID 103911853) is 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile is CC(C)(O)C(C)(C)NCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile?
The InChIKey is QNBOQHLYLBHNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-13(2,14(3,4)17)16-10-12-7-5-11(9-15)6-8-12/h5-8,16-17H,10H2,1-4H3.
What are the key properties of 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile?
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 103911853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).