4-[2-[(dimethylamino)methyl]piperidin-1-yl]butanenitrile

C12H23N3 — CID 14209994

IUPAC4-[2-[(dimethylamino)methyl]piperidin-1-yl]butanenitrile
SMILESCN(C)CC1CCCCN1CCCC#N
InChIInChI=1S/C12H23N3/c1-14(2)11-12-7-3-5-9-15(12)10-6-4-8-13/h12H,3-7,9-11H2,1-2H3
InChIKeyHXOQAGYBEVTYKI-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.71
Rot. Bonds5

About 4-[2-[(dimethylamino)methyl]piperidin-1-yl]butanenitrile

4-[2-[(dimethylamino)methyl]piperidin-1-yl]butanenitrile (PubChem CID 14209994) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]piperidin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]piperidin-1-yl]butanenitrile
PubChem CID14209994
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name4-[2-[(dimethylamino)methyl]piperidin-1-yl]butanenitrile
SMILESCN(C)CC1CCCCN1CCCC#N
InChIInChI=1S/C12H23N3/c1-14(2)11-12-7-3-5-9-15(12)10-6-4-8-13/h12H,3-7,9-11H2,1-2H3
InChIKeyHXOQAGYBEVTYKI-UHFFFAOYSA-N
XLogP1.71
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]piperidin-1-yl]butanenitrile?
The IUPAC name of 4-[2-[(dimethylamino)methyl]piperidin-1-yl]butanenitrile (CID 14209994) is 4-[2-[(dimethylamino)methyl]piperidin-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]piperidin-1-yl]butanenitrile?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]piperidin-1-yl]butanenitrile is CN(C)CC1CCCCN1CCCC#N.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]piperidin-1-yl]butanenitrile?
The InChIKey is HXOQAGYBEVTYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-14(2)11-12-7-3-5-9-15(12)10-6-4-8-13/h12H,3-7,9-11H2,1-2H3.
What are the key properties of 4-[2-[(dimethylamino)methyl]piperidin-1-yl]butanenitrile?
4-[2-[(dimethylamino)methyl]piperidin-1-yl]butanenitrile has a molecular weight of 209.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]piperidin-1-yl]butanenitrile is sourced from PubChem (CID 14209994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).