2-(3,5-dimethylpiperidin-1-yl)acetonitrile

C9H16N2 — CID 22688895

IUPAC2-(3,5-dimethylpiperidin-1-yl)acetonitrile
SMILESCC1CC(C)CN(CC#N)C1
InChIInChI=1S/C9H16N2/c1-8-5-9(2)7-11(6-8)4-3-10/h8-9H,4-7H2,1-2H3
InChIKeyKEHLLCJFZXAPCW-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.49
Rot. Bonds1

About 2-(3,5-dimethylpiperidin-1-yl)acetonitrile

2-(3,5-dimethylpiperidin-1-yl)acetonitrile (PubChem CID 22688895) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 2-(3,5-dimethylpiperidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,5-dimethylpiperidin-1-yl)acetonitrile
PubChem CID22688895
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name2-(3,5-dimethylpiperidin-1-yl)acetonitrile
SMILESCC1CC(C)CN(CC#N)C1
InChIInChI=1S/C9H16N2/c1-8-5-9(2)7-11(6-8)4-3-10/h8-9H,4-7H2,1-2H3
InChIKeyKEHLLCJFZXAPCW-UHFFFAOYSA-N
XLogP1.49
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpiperidin-1-yl)acetonitrile?
The IUPAC name of 2-(3,5-dimethylpiperidin-1-yl)acetonitrile (CID 22688895) is 2-(3,5-dimethylpiperidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3,5-dimethylpiperidin-1-yl)acetonitrile?
The canonical SMILES for 2-(3,5-dimethylpiperidin-1-yl)acetonitrile is CC1CC(C)CN(CC#N)C1.
What is the InChIKey of 2-(3,5-dimethylpiperidin-1-yl)acetonitrile?
The InChIKey is KEHLLCJFZXAPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-8-5-9(2)7-11(6-8)4-3-10/h8-9H,4-7H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpiperidin-1-yl)acetonitrile?
2-(3,5-dimethylpiperidin-1-yl)acetonitrile has a molecular weight of 152.24 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpiperidin-1-yl)acetonitrile is sourced from PubChem (CID 22688895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).