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

C14H18N2O3 — CID 54908924

IUPAC2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNCC1COCCO1
InChIInChI=1S/C14H18N2O3/c15-5-6-19-14-4-2-1-3-12(14)9-16-10-13-11-17-7-8-18-13/h1-4,13,16H,6-11H2
InChIKeyTXPNVVRDKSDQQN-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.09
Rot. Bonds6

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

2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile (PubChem CID 54908924) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile
PubChem CID54908924
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNCC1COCCO1
InChIInChI=1S/C14H18N2O3/c15-5-6-19-14-4-2-1-3-12(14)9-16-10-13-11-17-7-8-18-13/h1-4,13,16H,6-11H2
InChIKeyTXPNVVRDKSDQQN-UHFFFAOYSA-N
XLogP1.09
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[(4-methylcyclohexyl)methylamino]methyl]phenoxy]acetonitrile
CID 63242767
1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
CID 113453529
2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile
CID 43778465
2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823
2-[2-[[(3-methylcyclopentyl)methylamino]methyl]phenoxy]acetonitrile
CID 107411817
N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 61024974
2-[2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile
CID 107849941
1-(1,4-dioxan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 60960687
4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol
CID 54907352
5-[(1,4-dioxan-2-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675625
3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile
CID 54893348
2-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenoxy]acetonitrile
CID 43220626

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile (CID 54908924) is 2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile is N#CCOc1ccccc1CNCC1COCCO1.
What is the InChIKey of 2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile?
The InChIKey is TXPNVVRDKSDQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c15-5-6-19-14-4-2-1-3-12(14)9-16-10-13-11-17-7-8-18-13/h1-4,13,16H,6-11H2.
What are the key properties of 2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile?
2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile has a molecular weight of 262.31 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 54908924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).