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

C14H18N2O3 — CID 106787175

IUPAC4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNCC2COCCO2)ccc1C#N
InChIInChI=1S/C14H18N2O3/c1-17-14-6-11(2-3-12(14)7-15)8-16-9-13-10-18-4-5-19-13/h2-3,6,13,16H,4-5,8-10H2,1H3
InChIKeyVQHZNOIPGOGRHS-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.07
Rot. Bonds5

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

4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile (PubChem CID 106787175) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile
PubChem CID106787175
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNCC2COCCO2)ccc1C#N
InChIInChI=1S/C14H18N2O3/c1-17-14-6-11(2-3-12(14)7-15)8-16-9-13-10-18-4-5-19-13/h2-3,6,13,16H,4-5,8-10H2,1H3
InChIKeyVQHZNOIPGOGRHS-UHFFFAOYSA-N
XLogP1.07
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,4-dioxan-2-ylmethylamino)methyl]-2,6-dimethoxyphenol
CID 60962285
3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile
CID 54893348
4-[[(3-hydroxycyclopentyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106129848
2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
CID 54893848
4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile
CID 106787494
N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 54893724
2-methoxy-4-[[(2-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 106787316
2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]benzonitrile
CID 106786936
N-[(3,4-dimethoxyphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 43403643
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
CID 106787840

Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile (CID 106787175) is 4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile is COc1cc(CNCC2COCCO2)ccc1C#N.
What is the InChIKey of 4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile?
The InChIKey is VQHZNOIPGOGRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-17-14-6-11(2-3-12(14)7-15)8-16-9-13-10-18-4-5-19-13/h2-3,6,13,16H,4-5,8-10H2,1H3.
What are the key properties of 4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile?
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile has a molecular weight of 262.31 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106787175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).