3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile

C14H20N2O — CID 114941202

IUPAC3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile
SMILESCCOC(C)(C)CNCc1cccc(C#N)c1
InChIInChI=1S/C14H20N2O/c1-4-17-14(2,3)11-16-10-13-7-5-6-12(8-13)9-15/h5-8,16H,4,10-11H2,1-3H3
InChIKeyXDDUZVBGUACUFN-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.46
Rot. Bonds6

About 3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile

3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile (PubChem CID 114941202) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile
PubChem CID114941202
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile
SMILESCCOC(C)(C)CNCc1cccc(C#N)c1
InChIInChI=1S/C14H20N2O/c1-4-17-14(2,3)11-16-10-13-7-5-6-12(8-13)9-15/h5-8,16H,4,10-11H2,1-3H3
InChIKeyXDDUZVBGUACUFN-UHFFFAOYSA-N
XLogP2.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
N-[(3-chlorophenyl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941490
2-ethoxy-N-[(3-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 114940815
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623839
3-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 119128637
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 111467740
3-[(3-butoxypropylamino)methyl]benzonitrile
CID 83303573

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile (CID 114941202) is 3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile is CCOC(C)(C)CNCc1cccc(C#N)c1.
What is the InChIKey of 3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile?
The InChIKey is XDDUZVBGUACUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-4-17-14(2,3)11-16-10-13-7-5-6-12(8-13)9-15/h5-8,16H,4,10-11H2,1-3H3.
What are the key properties of 3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile?
3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-ethoxy-2-methylpropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 114941202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).