4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile

C16H24N2O — CID 111107293

IUPAC4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile
SMILESCC(C)(C)CN(CCCO)Cc1ccc(C#N)cc1
InChIInChI=1S/C16H24N2O/c1-16(2,3)13-18(9-4-10-19)12-15-7-5-14(11-17)6-8-15/h5-8,19H,4,9-10,12-13H2,1-3H3
InChIKeyWVHRATZTOWUUPW-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.79
Rot. Bonds6

About 4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile

4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile (PubChem CID 111107293) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile
PubChem CID111107293
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile
SMILESCC(C)(C)CN(CCCO)Cc1ccc(C#N)cc1
InChIInChI=1S/C16H24N2O/c1-16(2,3)13-18(9-4-10-19)12-15-7-5-14(11-17)6-8-15/h5-8,19H,4,9-10,12-13H2,1-3H3
InChIKeyWVHRATZTOWUUPW-UHFFFAOYSA-N
XLogP2.79
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile (CID 111107293) is 4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile is CC(C)(C)CN(CCCO)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile?
The InChIKey is WVHRATZTOWUUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-16(2,3)13-18(9-4-10-19)12-15-7-5-14(11-17)6-8-15/h5-8,19H,4,9-10,12-13H2,1-3H3.
What are the key properties of 4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile?
4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile has a molecular weight of 260.38 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 111107293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).