3-(1,4-dioxan-2-ylmethylamino)benzonitrile

C12H14N2O2 — CID 102815503

IUPAC3-(1,4-dioxan-2-ylmethylamino)benzonitrile
SMILESN#Cc1cccc(NCC2COCCO2)c1
InChIInChI=1S/C12H14N2O2/c13-7-10-2-1-3-11(6-10)14-8-12-9-15-4-5-16-12/h1-3,6,12,14H,4-5,8-9H2
InChIKeyFXDHUKKJLPEAAY-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.39
Rot. Bonds3

About 3-(1,4-dioxan-2-ylmethylamino)benzonitrile

3-(1,4-dioxan-2-ylmethylamino)benzonitrile (PubChem CID 102815503) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethylamino)benzonitrile
PubChem CID102815503
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-(1,4-dioxan-2-ylmethylamino)benzonitrile
SMILESN#Cc1cccc(NCC2COCCO2)c1
InChIInChI=1S/C12H14N2O2/c13-7-10-2-1-3-11(6-10)14-8-12-9-15-4-5-16-12/h1-3,6,12,14H,4-5,8-9H2
InChIKeyFXDHUKKJLPEAAY-UHFFFAOYSA-N
XLogP1.39
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-dioxan-4-ylmethylamino)benzonitrile
CID 81102664
3-(oxolan-3-ylmethylamino)benzonitrile
CID 43194445
3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile
CID 54893348
3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile
CID 54907263
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
CID 66419876
2-(3-cyanoanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 108994419
3-[[6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112857362
3-(1,4-dioxan-2-ylmethylamino)pyridazine-4-carbonitrile
CID 80510404
3-(2-morpholin-4-ylethylamino)benzonitrile
CID 28581021
3-(cyclohex-3-en-1-ylmethylamino)benzonitrile
CID 43201265
6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471345
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
CID 93423975

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-ylmethylamino)benzonitrile?
The IUPAC name of 3-(1,4-dioxan-2-ylmethylamino)benzonitrile (CID 102815503) is 3-(1,4-dioxan-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethylamino)benzonitrile?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethylamino)benzonitrile is N#Cc1cccc(NCC2COCCO2)c1.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethylamino)benzonitrile?
The InChIKey is FXDHUKKJLPEAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-7-10-2-1-3-11(6-10)14-8-12-9-15-4-5-16-12/h1-3,6,12,14H,4-5,8-9H2.
What are the key properties of 3-(1,4-dioxan-2-ylmethylamino)benzonitrile?
3-(1,4-dioxan-2-ylmethylamino)benzonitrile has a molecular weight of 218.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 102815503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).