4-[butyl(methyl)amino]benzoic acid

C12H17NO2 — CID 15077621

IUPAC4-[butyl(methyl)amino]benzoic acid
SMILESCCCCN(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO2/c1-3-4-9-13(2)11-7-5-10(6-8-11)12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyMVQQSIJJJGMLEG-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.62
Rot. Bonds5

About 4-[butyl(methyl)amino]benzoic acid

4-[butyl(methyl)amino]benzoic acid (PubChem CID 15077621) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-[butyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[butyl(methyl)amino]benzoic acid
PubChem CID15077621
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-[butyl(methyl)amino]benzoic acid
SMILESCCCCN(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO2/c1-3-4-9-13(2)11-7-5-10(6-8-11)12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyMVQQSIJJJGMLEG-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)amino]benzoic acid?
The IUPAC name of 4-[butyl(methyl)amino]benzoic acid (CID 15077621) is 4-[butyl(methyl)amino]benzoic acid.
What is the SMILES notation for 4-[butyl(methyl)amino]benzoic acid?
The canonical SMILES for 4-[butyl(methyl)amino]benzoic acid is CCCCN(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[butyl(methyl)amino]benzoic acid?
The InChIKey is MVQQSIJJJGMLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-4-9-13(2)11-7-5-10(6-8-11)12(14)15/h5-8H,3-4,9H2,1-2H3,(H,14,15).
What are the key properties of 4-[butyl(methyl)amino]benzoic acid?
4-[butyl(methyl)amino]benzoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)amino]benzoic acid is sourced from PubChem (CID 15077621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).