3-(but-3-yn-2-ylamino)benzoic acid

C11H11NO2 — CID 102823454

IUPAC3-(but-3-yn-2-ylamino)benzoic acid
SMILESC#CC(C)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H11NO2/c1-3-8(2)12-10-6-4-5-9(7-10)11(13)14/h1,4-8,12H,2H3,(H,13,14)
InChIKeyGBUZFQZSGCTIAZ-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.82
Rot. Bonds3

About 3-(but-3-yn-2-ylamino)benzoic acid

3-(but-3-yn-2-ylamino)benzoic acid (PubChem CID 102823454) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-(but-3-yn-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(but-3-yn-2-ylamino)benzoic acid
PubChem CID102823454
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-(but-3-yn-2-ylamino)benzoic acid
SMILESC#CC(C)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H11NO2/c1-3-8(2)12-10-6-4-5-9(7-10)11(13)14/h1,4-8,12H,2H3,(H,13,14)
InChIKeyGBUZFQZSGCTIAZ-UHFFFAOYSA-N
XLogP1.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid
CID 175811829
3-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 43139392
3-(hex-4-yn-2-ylamino)benzoic acid
CID 57082596
3-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
CID 43321836
3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid
CID 43321862
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
ethane;3-hydrazinylbenzoic acid
CID 142968377
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid
CID 102823435
3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 43308766
3-[1-(furan-2-yl)propan-2-ylamino]benzoic acid
CID 63098734
3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
CID 102823152

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-yn-2-ylamino)benzoic acid?
The IUPAC name of 3-(but-3-yn-2-ylamino)benzoic acid (CID 102823454) is 3-(but-3-yn-2-ylamino)benzoic acid.
What is the SMILES notation for 3-(but-3-yn-2-ylamino)benzoic acid?
The canonical SMILES for 3-(but-3-yn-2-ylamino)benzoic acid is C#CC(C)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(but-3-yn-2-ylamino)benzoic acid?
The InChIKey is GBUZFQZSGCTIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-3-8(2)12-10-6-4-5-9(7-10)11(13)14/h1,4-8,12H,2H3,(H,13,14).
What are the key properties of 3-(but-3-yn-2-ylamino)benzoic acid?
3-(but-3-yn-2-ylamino)benzoic acid has a molecular weight of 189.21 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-yn-2-ylamino)benzoic acid is sourced from PubChem (CID 102823454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).