3-[(dipropylazaniumyl)methyl]benzoate

C14H21NO2 — CID 42180895

IUPAC3-[(dipropylazaniumyl)methyl]benzoate
SMILESCCC[NH+](CCC)Cc1cccc(C(=O)[O-])c1
InChIInChI=1S/C14H21NO2/c1-3-8-15(9-4-2)11-12-6-5-7-13(10-12)14(16)17/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,16,17)
InChIKeyJARSEQZIEXMOMO-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.25
Rot. Bonds7

About 3-[(dipropylazaniumyl)methyl]benzoate

3-[(dipropylazaniumyl)methyl]benzoate (PubChem CID 42180895) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[(dipropylazaniumyl)methyl]benzoate.

Molecular Properties

Compound Name3-[(dipropylazaniumyl)methyl]benzoate
PubChem CID42180895
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-[(dipropylazaniumyl)methyl]benzoate
SMILESCCC[NH+](CCC)Cc1cccc(C(=O)[O-])c1
InChIInChI=1S/C14H21NO2/c1-3-8-15(9-4-2)11-12-6-5-7-13(10-12)14(16)17/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,16,17)
InChIKeyJARSEQZIEXMOMO-UHFFFAOYSA-N
XLogP0.25
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[butyl(methyl)azaniumyl]methyl]benzoate
CID 42314608
lithium 3-butylbenzoate
CID 101299949
3-octylbenzoate
CID 140615261
sodium 3-pentylbenzoate
CID 169082106
2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate
CID 39346255
3-[2-(dipropylazaniumyl)ethoxy]benzoate
CID 42339456
3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate
CID 29270315
4-[(dibutylazaniumyl)methyl]benzoate
CID 42262791
3-(methylsulfanylmethyl)benzoate
CID 7129113
sodium 3-(bromomethyl)benzoate
CID 102001976
3-(chloromethyl)benzoate chloride
CID 22464899
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371

Frequently Asked Questions

What is the IUPAC name of 3-[(dipropylazaniumyl)methyl]benzoate?
The IUPAC name of 3-[(dipropylazaniumyl)methyl]benzoate (CID 42180895) is 3-[(dipropylazaniumyl)methyl]benzoate.
What is the SMILES notation for 3-[(dipropylazaniumyl)methyl]benzoate?
The canonical SMILES for 3-[(dipropylazaniumyl)methyl]benzoate is CCC[NH+](CCC)Cc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[(dipropylazaniumyl)methyl]benzoate?
The InChIKey is JARSEQZIEXMOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-8-15(9-4-2)11-12-6-5-7-13(10-12)14(16)17/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,16,17).
What are the key properties of 3-[(dipropylazaniumyl)methyl]benzoate?
3-[(dipropylazaniumyl)methyl]benzoate has a molecular weight of 235.33 g/mol, XLogP of 0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dipropylazaniumyl)methyl]benzoate is sourced from PubChem (CID 42180895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).