2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile

C13H24N2O — CID 117024724

IUPAC2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
SMILESCOCCCN1CCC(CC#N)C(C)(C)C1
InChIInChI=1S/C13H24N2O/c1-13(2)11-15(8-4-10-16-3)9-6-12(13)5-7-14/h12H,4-6,8-11H2,1-3H3
InChIKeyOBQVHJVSIREFAG-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.28
Rot. Bonds5

About 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile

2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile (PubChem CID 117024724) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
PubChem CID117024724
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
SMILESCOCCCN1CCC(CC#N)C(C)(C)C1
InChIInChI=1S/C13H24N2O/c1-13(2)11-15(8-4-10-16-3)9-6-12(13)5-7-14/h12H,4-6,8-11H2,1-3H3
InChIKeyOBQVHJVSIREFAG-UHFFFAOYSA-N
XLogP2.28
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

2-[1-(2-methoxyethyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
CID 117024723
2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetic acid
CID 117024630
2-[1-(3-methoxypropyl)piperidin-4-yl]acetonitrile
CID 117003584
2-[[1-(3-methoxypropyl)pyrrolidin-3-yl]-methylamino]acetonitrile
CID 117004563
2-[3,3-dimethyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]acetonitrile
CID 117024733
2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
CID 117024762
4-iodo-1-(3-methoxypropyl)piperidine
CID 166738892
1-[3-(dimethylamino)propyl]-3,3-dimethylpiperidine-4-carbonitrile
CID 117024502
1-(3-methoxypropyl)piperidin-4-amine;hydrochloride
CID 141311767
2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
CID 117024761
1-[1-(3-methoxypropyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile
CID 117005960
[1-(3-methoxypropyl)piperidin-4-yl] hypoiodite
CID 156546516

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile (CID 117024724) is 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile is COCCCN1CCC(CC#N)C(C)(C)C1.
What is the InChIKey of 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile?
The InChIKey is OBQVHJVSIREFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-13(2)11-15(8-4-10-16-3)9-6-12(13)5-7-14/h12H,4-6,8-11H2,1-3H3.
What are the key properties of 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile?
2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile has a molecular weight of 224.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropyl)-3,3-dimethylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 117024724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).