4-(4,4-dimethylpiperidin-1-yl)butanenitrile

C11H20N2 — CID 21069494

IUPAC4-(4,4-dimethylpiperidin-1-yl)butanenitrile
SMILESCC1(C)CCN(CCCC#N)CC1
InChIInChI=1S/C11H20N2/c1-11(2)5-9-13(10-6-11)8-4-3-7-12/h3-6,8-10H2,1-2H3
InChIKeyYBABWOZFXFIIBB-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.41
Rot. Bonds3

About 4-(4,4-dimethylpiperidin-1-yl)butanenitrile

4-(4,4-dimethylpiperidin-1-yl)butanenitrile (PubChem CID 21069494) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 4-(4,4-dimethylpiperidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(4,4-dimethylpiperidin-1-yl)butanenitrile
PubChem CID21069494
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name4-(4,4-dimethylpiperidin-1-yl)butanenitrile
SMILESCC1(C)CCN(CCCC#N)CC1
InChIInChI=1S/C11H20N2/c1-11(2)5-9-13(10-6-11)8-4-3-7-12/h3-6,8-10H2,1-2H3
InChIKeyYBABWOZFXFIIBB-UHFFFAOYSA-N
XLogP2.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)butanenitrile?
The IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)butanenitrile (CID 21069494) is 4-(4,4-dimethylpiperidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(4,4-dimethylpiperidin-1-yl)butanenitrile?
The canonical SMILES for 4-(4,4-dimethylpiperidin-1-yl)butanenitrile is CC1(C)CCN(CCCC#N)CC1.
What is the InChIKey of 4-(4,4-dimethylpiperidin-1-yl)butanenitrile?
The InChIKey is YBABWOZFXFIIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-11(2)5-9-13(10-6-11)8-4-3-7-12/h3-6,8-10H2,1-2H3.
What are the key properties of 4-(4,4-dimethylpiperidin-1-yl)butanenitrile?
4-(4,4-dimethylpiperidin-1-yl)butanenitrile has a molecular weight of 180.29 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpiperidin-1-yl)butanenitrile is sourced from PubChem (CID 21069494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).