2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile

C17H25N3O — CID 43586007

IUPAC2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile
SMILESCN(C)C1CCN(CCOc2ccc(CC#N)cc2)CC1
InChIInChI=1S/C17H25N3O/c1-19(2)16-8-11-20(12-9-16)13-14-21-17-5-3-15(4-6-17)7-10-18/h3-6,16H,7-9,11-14H2,1-2H3
InChIKeyPBIFLDBQAIXKRX-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.16
Rot. Bonds6

About 2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile

2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile (PubChem CID 43586007) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile
PubChem CID43586007
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile
SMILESCN(C)C1CCN(CCOc2ccc(CC#N)cc2)CC1
InChIInChI=1S/C17H25N3O/c1-19(2)16-8-11-20(12-9-16)13-14-21-17-5-3-15(4-6-17)7-10-18/h3-6,16H,7-9,11-14H2,1-2H3
InChIKeyPBIFLDBQAIXKRX-UHFFFAOYSA-N
XLogP2.16
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 43288567
2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile
CID 115688495
2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile
CID 61419077
2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile
CID 60584902
1-[2-[4-(aminomethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166233
2-[4-[2-[cyclohexyl(methyl)amino]ethoxy]phenyl]acetonitrile
CID 43288697
2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 63609172
5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine
CID 139418021
1-[2-(4-aminophenoxy)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166050
2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 62928760
4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile
CID 60543115
[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid
CID 63164732

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile (CID 43586007) is 2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile is CN(C)C1CCN(CCOc2ccc(CC#N)cc2)CC1.
What is the InChIKey of 2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile?
The InChIKey is PBIFLDBQAIXKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-19(2)16-8-11-20(12-9-16)13-14-21-17-5-3-15(4-6-17)7-10-18/h3-6,16H,7-9,11-14H2,1-2H3.
What are the key properties of 2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile?
2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 43586007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).