3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile

C13H16N2O2 — CID 54893348

IUPAC3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCC2COCCO2)c1
InChIInChI=1S/C13H16N2O2/c14-7-11-2-1-3-12(6-11)8-15-9-13-10-16-4-5-17-13/h1-3,6,13,15H,4-5,8-10H2
InChIKeyXNXAWDZSTXQEHY-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.06
Rot. Bonds4

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

3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile (PubChem CID 54893348) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile
PubChem CID54893348
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCC2COCCO2)c1
InChIInChI=1S/C13H16N2O2/c14-7-11-2-1-3-12(6-11)8-15-9-13-10-16-4-5-17-13/h1-3,6,13,15H,4-5,8-10H2
InChIKeyXNXAWDZSTXQEHY-UHFFFAOYSA-N
XLogP1.06
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 ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 60961630
3-(1,4-dioxan-2-ylmethylamino)benzonitrile
CID 102815503
3-[[[(2R)-4-cyclopropylmorpholin-2-yl]methylamino]methyl]benzonitrile
CID 95322212
3-[[(4-benzylmorpholin-2-yl)methylamino]methyl]benzonitrile
CID 56810364
3-[[(4-propan-2-ylmorpholin-2-yl)methylamino]methyl]benzonitrile
CID 64535519
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile
CID 106787175
N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 54893724
3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile
CID 54907263
3-[[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile
CID 126837996
5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675625
3-[[(2-ethyloxolan-3-yl)methylamino]methyl]benzonitrile
CID 114105210
1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine
CID 65477569

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile?
The IUPAC name of 3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile (CID 54893348) is 3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile is N#Cc1cccc(CNCC2COCCO2)c1.
What is the InChIKey of 3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile?
The InChIKey is XNXAWDZSTXQEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-7-11-2-1-3-12(6-11)8-15-9-13-10-16-4-5-17-13/h1-3,6,13,15H,4-5,8-10H2.
What are the key properties of 3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile?
3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile has a molecular weight of 232.28 g/mol, XLogP of 1.06, 4 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)methyl]benzonitrile is sourced from PubChem (CID 54893348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).