4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile

C15H21N3 — CID 79019302

IUPAC4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile
SMILESCc1cc(N2CCC(N(C)C)CC2)ccc1C#N
InChIInChI=1S/C15H21N3/c1-12-10-15(5-4-13(12)11-16)18-8-6-14(7-9-18)17(2)3/h4-5,10,14H,6-9H2,1-3H3
InChIKeyZMLDDBOCVRRQMR-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.40
Rot. Bonds2

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

4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile (PubChem CID 79019302) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile
PubChem CID79019302
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile
SMILESCc1cc(N2CCC(N(C)C)CC2)ccc1C#N
InChIInChI=1S/C15H21N3/c1-12-10-15(5-4-13(12)11-16)18-8-6-14(7-9-18)17(2)3/h4-5,10,14H,6-9H2,1-3H3
InChIKeyZMLDDBOCVRRQMR-UHFFFAOYSA-N
XLogP2.40
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile (CID 79019302) is 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile is Cc1cc(N2CCC(N(C)C)CC2)ccc1C#N.
What is the InChIKey of 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile?
The InChIKey is ZMLDDBOCVRRQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-12-10-15(5-4-13(12)11-16)18-8-6-14(7-9-18)17(2)3/h4-5,10,14H,6-9H2,1-3H3.
What are the key properties of 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile?
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 79019302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).