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

C13H19NO2 — CID 42180573

IUPAC4-[[butyl(methyl)azaniumyl]methyl]benzoate
SMILESCCCC[NH+](C)Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C13H19NO2/c1-3-4-9-14(2)10-11-5-7-12(8-6-11)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyPFUMOAKEMYABGN-UHFFFAOYSA-N
MW221.30 g/mol
LogP-0.14
Rot. Bonds6

About 4-[[butyl(methyl)azaniumyl]methyl]benzoate

4-[[butyl(methyl)azaniumyl]methyl]benzoate (PubChem CID 42180573) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[[butyl(methyl)azaniumyl]methyl]benzoate.

Molecular Properties

Compound Name4-[[butyl(methyl)azaniumyl]methyl]benzoate
PubChem CID42180573
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-[[butyl(methyl)azaniumyl]methyl]benzoate
SMILESCCCC[NH+](C)Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C13H19NO2/c1-3-4-9-14(2)10-11-5-7-12(8-6-11)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyPFUMOAKEMYABGN-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

Analyze 4-[[butyl(methyl)azaniumyl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(dibutylazaniumyl)methyl]benzoate
CID 42262791
3-[[butyl(methyl)azaniumyl]methyl]benzoate
CID 42314608
4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate
CID 42232974
CID 101297352
CID 101297352
sodium 4-decylbenzoate
CID 68743346
cadmium(2+);bis(4-propylbenzoate)
CID 101299923
potassium 4-ethylbenzoate
CID 23708087
barium(2+);bis(4-ethylbenzoate)
CID 101299929
2-[4-[[butyl(ethyl)azaniumyl]methyl]phenyl]acetate
CID 42182981
sodium 4-[(decanoylamino)methyl]benzoate
CID 23676819
4-(pentylamino)benzoate
CID 53422656
bis(diethyl(hydroxy)azanium);terephthalate
CID 139079429

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(methyl)azaniumyl]methyl]benzoate?
The IUPAC name of 4-[[butyl(methyl)azaniumyl]methyl]benzoate (CID 42180573) is 4-[[butyl(methyl)azaniumyl]methyl]benzoate.
What is the SMILES notation for 4-[[butyl(methyl)azaniumyl]methyl]benzoate?
The canonical SMILES for 4-[[butyl(methyl)azaniumyl]methyl]benzoate is CCCC[NH+](C)Cc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[butyl(methyl)azaniumyl]methyl]benzoate?
The InChIKey is PFUMOAKEMYABGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-4-9-14(2)10-11-5-7-12(8-6-11)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16).
What are the key properties of 4-[[butyl(methyl)azaniumyl]methyl]benzoate?
4-[[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 4-[[butyl(methyl)azaniumyl]methyl]benzoate is sourced from PubChem (CID 42180573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).