2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile

C13H16N2O2 — CID 106658043

IUPAC2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile
SMILESCC1(C)OCC(Nc2ccccc2C#N)CO1
InChIInChI=1S/C13H16N2O2/c1-13(2)16-8-11(9-17-13)15-12-6-4-3-5-10(12)7-14/h3-6,11,15H,8-9H2,1-2H3
InChIKeyUHTGWGIKUFSZJT-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.12
Rot. Bonds2

About 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile

2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile (PubChem CID 106658043) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile
PubChem CID106658043
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile
SMILESCC1(C)OCC(Nc2ccccc2C#N)CO1
InChIInChI=1S/C13H16N2O2/c1-13(2)16-8-11(9-17-13)15-12-6-4-3-5-10(12)7-14/h3-6,11,15H,8-9H2,1-2H3
InChIKeyUHTGWGIKUFSZJT-UHFFFAOYSA-N
XLogP2.12
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopentylamino)benzonitrile
CID 10535560
N-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]phenyl]methanesulfonamide
CID 106658526
N-[2-(ethoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658557
2-[(3-propan-2-ylcyclohexyl)amino]benzonitrile
CID 107447813
2-[(2-methylcyclobutyl)amino]benzonitrile
CID 130554324
N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-methylquinolin-8-amine
CID 106658761
2-[(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)amino]benzonitrile
CID 43147361
N-(2,6-dibromophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 107597744
2-[(2-methylcyclohexyl)amino]benzonitrile
CID 43178607
N-(2,4-dibromophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658270
N-[3-bromo-2-(methoxymethyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658673
N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658389

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile?
The IUPAC name of 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile (CID 106658043) is 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile.
What is the SMILES notation for 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile?
The canonical SMILES for 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile is CC1(C)OCC(Nc2ccccc2C#N)CO1.
What is the InChIKey of 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile?
The InChIKey is UHTGWGIKUFSZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2)16-8-11(9-17-13)15-12-6-4-3-5-10(12)7-14/h3-6,11,15H,8-9H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile?
2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile has a molecular weight of 232.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile is sourced from PubChem (CID 106658043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).