1-[2-(3-methylbutoxy)ethyl]piperidine-4-carbonitrile

C13H24N2O — CID 48966214

IUPAC1-[2-(3-methylbutoxy)ethyl]piperidine-4-carbonitrile
SMILESCC(C)CCOCCN1CCC(C#N)CC1
InChIInChI=1S/C13H24N2O/c1-12(2)5-9-16-10-8-15-6-3-13(11-14)4-7-15/h12-13H,3-10H2,1-2H3
InChIKeySJYSAYNVVQCGNS-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.28
Rot. Bonds6

About 1-[2-(3-methylbutoxy)ethyl]piperidine-4-carbonitrile

1-[2-(3-methylbutoxy)ethyl]piperidine-4-carbonitrile (PubChem CID 48966214) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-[2-(3-methylbutoxy)ethyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-methylbutoxy)ethyl]piperidine-4-carbonitrile
PubChem CID48966214
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name1-[2-(3-methylbutoxy)ethyl]piperidine-4-carbonitrile
SMILESCC(C)CCOCCN1CCC(C#N)CC1
InChIInChI=1S/C13H24N2O/c1-12(2)5-9-16-10-8-15-6-3-13(11-14)4-7-15/h12-13H,3-10H2,1-2H3
InChIKeySJYSAYNVVQCGNS-UHFFFAOYSA-N
XLogP2.28
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 97017
CID 97017
CID 75507355
CID 75507355
CID 121524183
CID 121524183
CID 169213936
CID 169213936
CID 17562223
CID 17562223
CID 43802979
CID 43802979
CID 62075507
CID 62075507
CID 39236243
CID 39236243
CID 18617805
CID 18617805
CID 21023787
CID 21023787
CID 21406124
CID 21406124
CID 39246137
CID 39246137

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutoxy)ethyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-(3-methylbutoxy)ethyl]piperidine-4-carbonitrile (CID 48966214) is 1-[2-(3-methylbutoxy)ethyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-(3-methylbutoxy)ethyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-(3-methylbutoxy)ethyl]piperidine-4-carbonitrile is CC(C)CCOCCN1CCC(C#N)CC1.
What is the InChIKey of 1-[2-(3-methylbutoxy)ethyl]piperidine-4-carbonitrile?
The InChIKey is SJYSAYNVVQCGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-12(2)5-9-16-10-8-15-6-3-13(11-14)4-7-15/h12-13H,3-10H2,1-2H3.
What are the key properties of 1-[2-(3-methylbutoxy)ethyl]piperidine-4-carbonitrile?
1-[2-(3-methylbutoxy)ethyl]piperidine-4-carbonitrile has a molecular weight of 224.35 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutoxy)ethyl]piperidine-4-carbonitrile is sourced from PubChem (CID 48966214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).