3-(3-tert-butylpiperidin-1-yl)propanenitrile

C12H22N2 — CID 58395073

IUPAC3-(3-tert-butylpiperidin-1-yl)propanenitrile
SMILESCC(C)(C)C1CCCN(CCC#N)C1
InChIInChI=1S/C12H22N2/c1-12(2,3)11-6-4-8-14(10-11)9-5-7-13/h11H,4-6,8-10H2,1-3H3
InChIKeyPHYSFYSXQQQMRC-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.66
Rot. Bonds2

About 3-(3-tert-butylpiperidin-1-yl)propanenitrile

3-(3-tert-butylpiperidin-1-yl)propanenitrile (PubChem CID 58395073) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-(3-tert-butylpiperidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-tert-butylpiperidin-1-yl)propanenitrile
PubChem CID58395073
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name3-(3-tert-butylpiperidin-1-yl)propanenitrile
SMILESCC(C)(C)C1CCCN(CCC#N)C1
InChIInChI=1S/C12H22N2/c1-12(2,3)11-6-4-8-14(10-11)9-5-7-13/h11H,4-6,8-10H2,1-3H3
InChIKeyPHYSFYSXQQQMRC-UHFFFAOYSA-N
XLogP2.66
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylpiperidin-1-yl)propanenitrile?
The IUPAC name of 3-(3-tert-butylpiperidin-1-yl)propanenitrile (CID 58395073) is 3-(3-tert-butylpiperidin-1-yl)propanenitrile.
What is the SMILES notation for 3-(3-tert-butylpiperidin-1-yl)propanenitrile?
The canonical SMILES for 3-(3-tert-butylpiperidin-1-yl)propanenitrile is CC(C)(C)C1CCCN(CCC#N)C1.
What is the InChIKey of 3-(3-tert-butylpiperidin-1-yl)propanenitrile?
The InChIKey is PHYSFYSXQQQMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-12(2,3)11-6-4-8-14(10-11)9-5-7-13/h11H,4-6,8-10H2,1-3H3.
What are the key properties of 3-(3-tert-butylpiperidin-1-yl)propanenitrile?
3-(3-tert-butylpiperidin-1-yl)propanenitrile has a molecular weight of 194.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylpiperidin-1-yl)propanenitrile is sourced from PubChem (CID 58395073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).