2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile

C16H23N3 — CID 139410160

IUPAC2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile
SMILESCCc1ccc(N2CCC(N(C)C)CC2)c(C#N)c1
InChIInChI=1S/C16H23N3/c1-4-13-5-6-16(14(11-13)12-17)19-9-7-15(8-10-19)18(2)3/h5-6,11,15H,4,7-10H2,1-3H3
InChIKeyVTJKJZKEMFREDY-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.65
Rot. Bonds3

About 2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile

2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile (PubChem CID 139410160) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile
PubChem CID139410160
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile
SMILESCCc1ccc(N2CCC(N(C)C)CC2)c(C#N)c1
InChIInChI=1S/C16H23N3/c1-4-13-5-6-16(14(11-13)12-17)19-9-7-15(8-10-19)18(2)3/h5-6,11,15H,4,7-10H2,1-3H3
InChIKeyVTJKJZKEMFREDY-UHFFFAOYSA-N
XLogP2.65
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 114063537
1-(2-cyano-4-ethylphenyl)piperidine-4-carboxylic acid
CID 134499367
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
1-(4-ethyl-2-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 138531638
1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
CID 155709362
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile
CID 79019302
3-chloro-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carbonitrile
CID 107057012
2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile
CID 107927459
5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 55078571
5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510
ethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
CID 155709361
1-[4-(bromomethyl)-2-fluorophenyl]-N,N-dimethylpiperidin-4-amine
CID 107080540

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile?
The IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile (CID 139410160) is 2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile?
The canonical SMILES for 2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile is CCc1ccc(N2CCC(N(C)C)CC2)c(C#N)c1.
What is the InChIKey of 2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile?
The InChIKey is VTJKJZKEMFREDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-4-13-5-6-16(14(11-13)12-17)19-9-7-15(8-10-19)18(2)3/h5-6,11,15H,4,7-10H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile?
2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile is sourced from PubChem (CID 139410160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).