2-[butyl(carboxy)amino]benzoic acid

C12H15NO4 — CID 69470205

IUPAC2-[butyl(carboxy)amino]benzoic acid
SMILESCCCCN(C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C12H15NO4/c1-2-3-8-13(12(16)17)10-7-5-4-6-9(10)11(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyYMQFFRFSKAFCPY-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.67
Rot. Bonds5

About 2-[butyl(carboxy)amino]benzoic acid

2-[butyl(carboxy)amino]benzoic acid (PubChem CID 69470205) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-[butyl(carboxy)amino]benzoic acid.

Molecular Properties

Compound Name2-[butyl(carboxy)amino]benzoic acid
PubChem CID69470205
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name2-[butyl(carboxy)amino]benzoic acid
SMILESCCCCN(C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C12H15NO4/c1-2-3-8-13(12(16)17)10-7-5-4-6-9(10)11(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyYMQFFRFSKAFCPY-UHFFFAOYSA-N
XLogP2.67
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636
2-(N-butylanilino)benzoic acid
CID 64586364
2-[[butyl(ethyl)carbamoyl]-methylamino]benzoic acid
CID 61185339
2-[pentyl(3-phenylprop-2-enoyl)amino]benzoic acid
CID 67409211
2-[methyl(octyl)amino]benzoic acid
CID 21437831
2-[2-(dibutylamino)benzoyl]benzoic acid
CID 23182045
1-carboxy-2-[nonyl(sulfinato)amino]benzene
CID 175271861
decane;phthalic acid
CID 158763790
2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid
CID 125468178
2-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102994009
octyl(phenyl)carbamic acid
CID 54301990
2-[carboxy(methyl)amino]benzoic acid
CID 54515351

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(carboxy)amino]benzoic acid?
The IUPAC name of 2-[butyl(carboxy)amino]benzoic acid (CID 69470205) is 2-[butyl(carboxy)amino]benzoic acid.
What is the SMILES notation for 2-[butyl(carboxy)amino]benzoic acid?
The canonical SMILES for 2-[butyl(carboxy)amino]benzoic acid is CCCCN(C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[butyl(carboxy)amino]benzoic acid?
The InChIKey is YMQFFRFSKAFCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-3-8-13(12(16)17)10-7-5-4-6-9(10)11(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[butyl(carboxy)amino]benzoic acid?
2-[butyl(carboxy)amino]benzoic acid has a molecular weight of 237.26 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(carboxy)amino]benzoic acid is sourced from PubChem (CID 69470205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).