3-[[butyl(methyl)azaniumyl]methyl]benzoate

C13H19NO2 — CID 42314608

IUPAC3-[[butyl(methyl)azaniumyl]methyl]benzoate
SMILESCCCC[NH+](C)Cc1cccc(C(=O)[O-])c1
InChIInChI=1S/C13H19NO2/c1-3-4-8-14(2)10-11-6-5-7-12(9-11)13(15)16/h5-7,9H,3-4,8,10H2,1-2H3,(H,15,16)
InChIKeyFOYZZXZNUSDMLK-UHFFFAOYSA-N
MW221.30 g/mol
LogP-0.14
Rot. Bonds6

About 3-[[butyl(methyl)azaniumyl]methyl]benzoate

3-[[butyl(methyl)azaniumyl]methyl]benzoate (PubChem CID 42314608) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-[[butyl(methyl)azaniumyl]methyl]benzoate.

Molecular Properties

Compound Name3-[[butyl(methyl)azaniumyl]methyl]benzoate
PubChem CID42314608
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-[[butyl(methyl)azaniumyl]methyl]benzoate
SMILESCCCC[NH+](C)Cc1cccc(C(=O)[O-])c1
InChIInChI=1S/C13H19NO2/c1-3-4-8-14(2)10-11-6-5-7-12(9-11)13(15)16/h5-7,9H,3-4,8,10H2,1-2H3,(H,15,16)
InChIKeyFOYZZXZNUSDMLK-UHFFFAOYSA-N
XLogP-0.14
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[butyl(methyl)azaniumyl]methyl]benzoate
CID 42180573
3-[(dipropylazaniumyl)methyl]benzoate
CID 42180895
lithium 3-butylbenzoate
CID 101299949
3-[[(3-fluorophenyl)methyl-methylazaniumyl]methyl]benzoate
CID 29270315
sodium 3-pentylbenzoate
CID 169082106
3-octylbenzoate
CID 140615261
4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate
CID 28942719
4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate
CID 42232974
4-[(dibutylazaniumyl)methyl]benzoate
CID 42262791
3-(methylsulfanylmethyl)benzoate
CID 7129113
CID 101317929
CID 101317929
CID 101317887
CID 101317887

Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(methyl)azaniumyl]methyl]benzoate?
The IUPAC name of 3-[[butyl(methyl)azaniumyl]methyl]benzoate (CID 42314608) is 3-[[butyl(methyl)azaniumyl]methyl]benzoate.
What is the SMILES notation for 3-[[butyl(methyl)azaniumyl]methyl]benzoate?
The canonical SMILES for 3-[[butyl(methyl)azaniumyl]methyl]benzoate is CCCC[NH+](C)Cc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[[butyl(methyl)azaniumyl]methyl]benzoate?
The InChIKey is FOYZZXZNUSDMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-4-8-14(2)10-11-6-5-7-12(9-11)13(15)16/h5-7,9H,3-4,8,10H2,1-2H3,(H,15,16).
What are the key properties of 3-[[butyl(methyl)azaniumyl]methyl]benzoate?
3-[[butyl(methyl)azaniumyl]methyl]benzoate has a molecular weight of 221.30 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(methyl)azaniumyl]methyl]benzoate is sourced from PubChem (CID 42314608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).