2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile

C13H18N2O — CID 66090461

IUPAC2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile
SMILESCC(CCO)CNCc1ccccc1C#N
InChIInChI=1S/C13H18N2O/c1-11(6-7-16)9-15-10-13-5-3-2-4-12(13)8-14/h2-5,11,15-16H,6-7,9-10H2,1H3
InChIKeyIYRAIPMJJDATOS-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.67
Rot. Bonds6

About 2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile

2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile (PubChem CID 66090461) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile
PubChem CID66090461
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile
SMILESCC(CCO)CNCc1ccccc1C#N
InChIInChI=1S/C13H18N2O/c1-11(6-7-16)9-15-10-13-5-3-2-4-12(13)8-14/h2-5,11,15-16H,6-7,9-10H2,1H3
InChIKeyIYRAIPMJJDATOS-UHFFFAOYSA-N
XLogP1.67
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-ethylbutylamino)methyl]benzonitrile
CID 115767858
2-[(cyanomethylamino)methyl]benzonitrile
CID 46942219
tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate
CID 103851687
2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile
CID 102609962
2-[(prop-2-ynylamino)methyl]benzonitrile
CID 28563080
2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 54958837
3-methyl-4-(quinolin-8-ylmethylamino)butan-1-ol
CID 66089220
4-[(2,6-dichlorophenyl)methylamino]-3-methylbutan-1-ol
CID 66089888
2-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzonitrile
CID 104954545
2-[[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]methyl]benzonitrile
CID 107935941
3-[(2-cyanophenyl)methylamino]propanoic acid
CID 43466460
2-[(2,2-dimethylhydrazinyl)methyl]benzonitrile
CID 107936000

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile?
The IUPAC name of 2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile (CID 66090461) is 2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile is CC(CCO)CNCc1ccccc1C#N.
What is the InChIKey of 2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile?
The InChIKey is IYRAIPMJJDATOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11(6-7-16)9-15-10-13-5-3-2-4-12(13)8-14/h2-5,11,15-16H,6-7,9-10H2,1H3.
What are the key properties of 2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile?
2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile is sourced from PubChem (CID 66090461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).