2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile

C17H25N3O — CID 107163262

IUPAC2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile
SMILESCN1CCC(C)(CNCc2ccccc2OCC#N)CC1
InChIInChI=1S/C17H25N3O/c1-17(7-10-20(2)11-8-17)14-19-13-15-5-3-4-6-16(15)21-12-9-18/h3-6,19H,7-8,10-14H2,1-2H3
InChIKeyJBDGUFVATQJJPL-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.41
Rot. Bonds6

About 2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile

2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile (PubChem CID 107163262) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile
PubChem CID107163262
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile
SMILESCN1CCC(C)(CNCc2ccccc2OCC#N)CC1
InChIInChI=1S/C17H25N3O/c1-17(7-10-20(2)11-8-17)14-19-13-15-5-3-4-6-16(15)21-12-9-18/h3-6,19H,7-8,10-14H2,1-2H3
InChIKeyJBDGUFVATQJJPL-UHFFFAOYSA-N
XLogP2.41
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile
CID 105414765
2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823
2-[2-[(2-thiomorpholin-4-ylethylamino)methyl]phenoxy]acetonitrile
CID 106324858
2-(2-ethylphenoxy)acetonitrile
CID 22688439
2-[2-[[(4-methylcyclohexyl)methylamino]methyl]phenoxy]acetonitrile
CID 63242767
4-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103992003
2-[2-[[(5-methylpyrazin-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 62847895
N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 107267261
2-[2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile
CID 107849941
2-[[2-(cyanomethoxy)phenyl]methylamino]-N-propylacetamide
CID 43221379
4-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]pyridine-2-carbonitrile
CID 107163570
2-[2-[[(3-methylcyclopentyl)methylamino]methyl]phenoxy]acetonitrile
CID 107411817

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile (CID 107163262) is 2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile is CN1CCC(C)(CNCc2ccccc2OCC#N)CC1.
What is the InChIKey of 2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile?
The InChIKey is JBDGUFVATQJJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-17(7-10-20(2)11-8-17)14-19-13-15-5-3-4-6-16(15)21-12-9-18/h3-6,19H,7-8,10-14H2,1-2H3.
What are the key properties of 2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile?
2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 107163262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).