2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile

C15H22N2 — CID 102609962

IUPAC2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile
SMILESCC(C)C(C)(C)CNCc1ccccc1C#N
InChIInChI=1S/C15H22N2/c1-12(2)15(3,4)11-17-10-14-8-6-5-7-13(14)9-16/h5-8,12,17H,10-11H2,1-4H3
InChIKeyBSRIQZQZFSOQOA-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.33
Rot. Bonds5

About 2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile

2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile (PubChem CID 102609962) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile
PubChem CID102609962
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile
SMILESCC(C)C(C)(C)CNCc1ccccc1C#N
InChIInChI=1S/C15H22N2/c1-12(2)15(3,4)11-17-10-14-8-6-5-7-13(14)9-16/h5-8,12,17H,10-11H2,1-4H3
InChIKeyBSRIQZQZFSOQOA-UHFFFAOYSA-N
XLogP3.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(cyanomethylamino)methyl]benzonitrile
CID 46942219
2-[(prop-2-ynylamino)methyl]benzonitrile
CID 28563080
2-[(2-ethylbutylamino)methyl]benzonitrile
CID 115767858
2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile
CID 66090461
2-methyl-6-[(2,2,3-trimethylbutylamino)methyl]phenol
CID 102673408
tert-butyl N-[3-[(2-cyanophenyl)methylamino]-2-methylpropyl]-N-methylcarbamate
CID 103851687
2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 54958837
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 103884452
2-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile
CID 103851532
2-[[[(1R)-1-cyclopentylethyl]amino]methyl]benzonitrile
CID 114017957
tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate
CID 107936041
2-[(2,2-dimethylhydrazinyl)methyl]benzonitrile
CID 107936000

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile?
The IUPAC name of 2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile (CID 102609962) is 2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile.
What is the SMILES notation for 2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile?
The canonical SMILES for 2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile is CC(C)C(C)(C)CNCc1ccccc1C#N.
What is the InChIKey of 2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile?
The InChIKey is BSRIQZQZFSOQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-12(2)15(3,4)11-17-10-14-8-6-5-7-13(14)9-16/h5-8,12,17H,10-11H2,1-4H3.
What are the key properties of 2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile?
2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile has a molecular weight of 230.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile is sourced from PubChem (CID 102609962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).