4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile

C13H16N2O2 — CID 176963413

IUPAC4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCC2OCCCO2)cc1
InChIInChI=1S/C13H16N2O2/c14-10-11-2-4-12(5-3-11)15-7-6-13-16-8-1-9-17-13/h2-5,13,15H,1,6-9H2
InChIKeyILVDAXYTFPHRKN-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.12
Rot. Bonds4

About 4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile

4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile (PubChem CID 176963413) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile
PubChem CID176963413
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCC2OCCCO2)cc1
InChIInChI=1S/C13H16N2O2/c14-10-11-2-4-12(5-3-11)15-7-6-13-16-8-1-9-17-13/h2-5,13,15H,1,6-9H2
InChIKeyILVDAXYTFPHRKN-UHFFFAOYSA-N
XLogP2.12
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

4-(oxolan-2-ylmethylamino)benzonitrile
CID 43176893
3-(4-cyanoanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015978
N-(4-cyanophenyl)-3-(oxan-2-yl)propanamide
CID 63939812
4-(3-cyanopropylamino)benzonitrile
CID 28582716
2-(4-cyanoanilino)-N-[2-[[2-(4-cyanoanilino)acetyl]amino]cyclopentyl]acetamide
CID 166192867
4-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 64911456
2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 81273129
4-[(3-oxo-3-phenylpropyl)amino]benzonitrile
CID 94268936
2-[2-(4-cyanoanilino)ethoxy]acetic acid
CID 79456667
4-(4-cyclopropylbut-3-enylamino)benzonitrile
CID 54048668
N-tert-butyl-3-(4-cyanoanilino)propanamide
CID 109031416
N-[2-(4-cyanoanilino)ethyl]acetamide
CID 43401184

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile?
The IUPAC name of 4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile (CID 176963413) is 4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile is N#Cc1ccc(NCCC2OCCCO2)cc1.
What is the InChIKey of 4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile?
The InChIKey is ILVDAXYTFPHRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-10-11-2-4-12(5-3-11)15-7-6-13-16-8-1-9-17-13/h2-5,13,15H,1,6-9H2.
What are the key properties of 4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile?
4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile has a molecular weight of 232.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxan-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 176963413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).