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

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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).