2-[4-[(tert-butylamino)methyl]piperidin-1-yl]propanenitrile

C13H25N3 — CID 63848785

IUPAC2-[4-[(tert-butylamino)methyl]piperidin-1-yl]propanenitrile
SMILESCC(C#N)N1CCC(CNC(C)(C)C)CC1
InChIInChI=1S/C13H25N3/c1-11(9-14)16-7-5-12(6-8-16)10-15-13(2,3)4/h11-12,15H,5-8,10H2,1-4H3
InChIKeyOXBKPASOOXPGBG-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.00
Rot. Bonds3

About 2-[4-[(tert-butylamino)methyl]piperidin-1-yl]propanenitrile

2-[4-[(tert-butylamino)methyl]piperidin-1-yl]propanenitrile (PubChem CID 63848785) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 2-[4-[(tert-butylamino)methyl]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-[(tert-butylamino)methyl]piperidin-1-yl]propanenitrile
PubChem CID63848785
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name2-[4-[(tert-butylamino)methyl]piperidin-1-yl]propanenitrile
SMILESCC(C#N)N1CCC(CNC(C)(C)C)CC1
InChIInChI=1S/C13H25N3/c1-11(9-14)16-7-5-12(6-8-16)10-15-13(2,3)4/h11-12,15H,5-8,10H2,1-4H3
InChIKeyOXBKPASOOXPGBG-UHFFFAOYSA-N
XLogP2.00
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(tert-butylamino)methyl]piperidin-1-yl]propanenitrile?
The IUPAC name of 2-[4-[(tert-butylamino)methyl]piperidin-1-yl]propanenitrile (CID 63848785) is 2-[4-[(tert-butylamino)methyl]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-[(tert-butylamino)methyl]piperidin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-[(tert-butylamino)methyl]piperidin-1-yl]propanenitrile is CC(C#N)N1CCC(CNC(C)(C)C)CC1.
What is the InChIKey of 2-[4-[(tert-butylamino)methyl]piperidin-1-yl]propanenitrile?
The InChIKey is OXBKPASOOXPGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-11(9-14)16-7-5-12(6-8-16)10-15-13(2,3)4/h11-12,15H,5-8,10H2,1-4H3.
What are the key properties of 2-[4-[(tert-butylamino)methyl]piperidin-1-yl]propanenitrile?
2-[4-[(tert-butylamino)methyl]piperidin-1-yl]propanenitrile has a molecular weight of 223.36 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(tert-butylamino)methyl]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 63848785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).