4-[(dibutylazaniumyl)methyl]benzoate

C16H25NO2 — CID 42262791

IUPAC4-[(dibutylazaniumyl)methyl]benzoate
SMILESCCCC[NH+](CCCC)Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C16H25NO2/c1-3-5-11-17(12-6-4-2)13-14-7-9-15(10-8-14)16(18)19/h7-10H,3-6,11-13H2,1-2H3,(H,18,19)
InChIKeyXAFLSZALNCITGE-UHFFFAOYSA-N
MW263.38 g/mol
LogP1.04
Rot. Bonds9

About 4-[(dibutylazaniumyl)methyl]benzoate

4-[(dibutylazaniumyl)methyl]benzoate (PubChem CID 42262791) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-[(dibutylazaniumyl)methyl]benzoate.

Molecular Properties

Compound Name4-[(dibutylazaniumyl)methyl]benzoate
PubChem CID42262791
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-[(dibutylazaniumyl)methyl]benzoate
SMILESCCCC[NH+](CCCC)Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C16H25NO2/c1-3-5-11-17(12-6-4-2)13-14-7-9-15(10-8-14)16(18)19/h7-10H,3-6,11-13H2,1-2H3,(H,18,19)
InChIKeyXAFLSZALNCITGE-UHFFFAOYSA-N
XLogP1.04
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[butyl(methyl)azaniumyl]methyl]benzoate
CID 42180573
2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate
CID 42182981
CID 101297352
CID 101297352
sodium 4-decylbenzoate
CID 68743346
3-[(dipropylazaniumyl)methyl]benzoate
CID 42180895
cadmium(2+);bis(4-propylbenzoate)
CID 101299923
potassium 4-ethylbenzoate
CID 23708087
barium(2+);bis(4-ethylbenzoate)
CID 101299929
3-[[butyl(methyl)azaniumyl]methyl]benzoate
CID 42314608
bis(diethyl(hydroxy)azanium);terephthalate
CID 139079429
sodium 4-[(decanoylamino)methyl]benzoate
CID 23676819
benzyl-di(nonyl)azanium chloride
CID 139949788

Frequently Asked Questions

What is the IUPAC name of 4-[(dibutylazaniumyl)methyl]benzoate?
The IUPAC name of 4-[(dibutylazaniumyl)methyl]benzoate (CID 42262791) is 4-[(dibutylazaniumyl)methyl]benzoate.
What is the SMILES notation for 4-[(dibutylazaniumyl)methyl]benzoate?
The canonical SMILES for 4-[(dibutylazaniumyl)methyl]benzoate is CCCC[NH+](CCCC)Cc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(dibutylazaniumyl)methyl]benzoate?
The InChIKey is XAFLSZALNCITGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-3-5-11-17(12-6-4-2)13-14-7-9-15(10-8-14)16(18)19/h7-10H,3-6,11-13H2,1-2H3,(H,18,19).
What are the key properties of 4-[(dibutylazaniumyl)methyl]benzoate?
4-[(dibutylazaniumyl)methyl]benzoate has a molecular weight of 263.38 g/mol, XLogP of 1.04, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dibutylazaniumyl)methyl]benzoate is sourced from PubChem (CID 42262791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).