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

C13H18N2 — CID 61166413

IUPAC3-[(2,2-dimethylpropylamino)methyl]benzonitrile
SMILESCC(C)(C)CNCc1cccc(C#N)c1
InChIInChI=1S/C13H18N2/c1-13(2,3)10-15-9-12-6-4-5-11(7-12)8-14/h4-7,15H,9-10H2,1-3H3
InChIKeyYGUADYGUZZASIF-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.69
Rot. Bonds3

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

3-[(2,2-dimethylpropylamino)methyl]benzonitrile (PubChem CID 61166413) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-[(2,2-dimethylpropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,2-dimethylpropylamino)methyl]benzonitrile
PubChem CID61166413
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name3-[(2,2-dimethylpropylamino)methyl]benzonitrile
SMILESCC(C)(C)CNCc1cccc(C#N)c1
InChIInChI=1S/C13H18N2/c1-13(2,3)10-15-9-12-6-4-5-11(7-12)8-14/h4-7,15H,9-10H2,1-3H3
InChIKeyYGUADYGUZZASIF-UHFFFAOYSA-N
XLogP2.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile
CID 114941202
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623839
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 119128637
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 111467740
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-[(2,2-dimethylpropylamino)methyl]phenol
CID 61168386
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
CID 60756328

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylpropylamino)methyl]benzonitrile?
The IUPAC name of 3-[(2,2-dimethylpropylamino)methyl]benzonitrile (CID 61166413) is 3-[(2,2-dimethylpropylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(2,2-dimethylpropylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(2,2-dimethylpropylamino)methyl]benzonitrile is CC(C)(C)CNCc1cccc(C#N)c1.
What is the InChIKey of 3-[(2,2-dimethylpropylamino)methyl]benzonitrile?
The InChIKey is YGUADYGUZZASIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-13(2,3)10-15-9-12-6-4-5-11(7-12)8-14/h4-7,15H,9-10H2,1-3H3.
What are the key properties of 3-[(2,2-dimethylpropylamino)methyl]benzonitrile?
3-[(2,2-dimethylpropylamino)methyl]benzonitrile has a molecular weight of 202.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylpropylamino)methyl]benzonitrile is sourced from PubChem (CID 61166413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).