3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile

C15H21N3 — CID 117025381

IUPAC3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile
SMILESCNC1CN(c2cccc(C#N)c2)CCC1(C)C
InChIInChI=1S/C15H21N3/c1-15(2)7-8-18(11-14(15)17-3)13-6-4-5-12(9-13)10-16/h4-6,9,14,17H,7-8,11H2,1-3H3
InChIKeyLJNWRRZCSDHOEQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.38
Rot. Bonds2

About 3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile

3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile (PubChem CID 117025381) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile
PubChem CID117025381
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile
SMILESCNC1CN(c2cccc(C#N)c2)CCC1(C)C
InChIInChI=1S/C15H21N3/c1-15(2)7-8-18(11-14(15)17-3)13-6-4-5-12(9-13)10-16/h4-6,9,14,17H,7-8,11H2,1-3H3
InChIKeyLJNWRRZCSDHOEQ-UHFFFAOYSA-N
XLogP2.38
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile (CID 117025381) is 3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile is CNC1CN(c2cccc(C#N)c2)CCC1(C)C.
What is the InChIKey of 3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile?
The InChIKey is LJNWRRZCSDHOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-15(2)7-8-18(11-14(15)17-3)13-6-4-5-12(9-13)10-16/h4-6,9,14,17H,7-8,11H2,1-3H3.
What are the key properties of 3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile?
3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-dimethyl-3-(methylamino)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 117025381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).