4-[benzyl(dimethyl)azaniumyl]butanoate

C13H19NO2 — CID 90655212

IUPAC4-[benzyl(dimethyl)azaniumyl]butanoate
SMILESC[N+](C)(CCCC(=O)[O-])Cc1ccccc1
InChIInChI=1S/C13H19NO2/c1-14(2,10-6-9-13(15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
InChIKeyNKKMZGBDBIJIFZ-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.79
Rot. Bonds6

About 4-[benzyl(dimethyl)azaniumyl]butanoate

4-[benzyl(dimethyl)azaniumyl]butanoate (PubChem CID 90655212) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[benzyl(dimethyl)azaniumyl]butanoate.

Molecular Properties

Compound Name4-[benzyl(dimethyl)azaniumyl]butanoate
PubChem CID90655212
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-[benzyl(dimethyl)azaniumyl]butanoate
SMILESC[N+](C)(CCCC(=O)[O-])Cc1ccccc1
InChIInChI=1S/C13H19NO2/c1-14(2,10-6-9-13(15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
InChIKeyNKKMZGBDBIJIFZ-UHFFFAOYSA-N
XLogP0.79
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(dimethyl)azaniumyl]butanoate?
The IUPAC name of 4-[benzyl(dimethyl)azaniumyl]butanoate (CID 90655212) is 4-[benzyl(dimethyl)azaniumyl]butanoate.
What is the SMILES notation for 4-[benzyl(dimethyl)azaniumyl]butanoate?
The canonical SMILES for 4-[benzyl(dimethyl)azaniumyl]butanoate is C[N+](C)(CCCC(=O)[O-])Cc1ccccc1.
What is the InChIKey of 4-[benzyl(dimethyl)azaniumyl]butanoate?
The InChIKey is NKKMZGBDBIJIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-14(2,10-6-9-13(15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3.
What are the key properties of 4-[benzyl(dimethyl)azaniumyl]butanoate?
4-[benzyl(dimethyl)azaniumyl]butanoate has a molecular weight of 221.30 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(dimethyl)azaniumyl]butanoate is sourced from PubChem (CID 90655212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).