3-(hex-4-yn-2-ylamino)benzoic acid

C13H15NO2 — CID 57082596

IUPAC3-(hex-4-yn-2-ylamino)benzoic acid
SMILESCC#CCC(C)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H15NO2/c1-3-4-6-10(2)14-12-8-5-7-11(9-12)13(15)16/h5,7-10,14H,6H2,1-2H3,(H,15,16)
InChIKeyGCEWVGZQTUWLLB-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.60
Rot. Bonds4

About 3-(hex-4-yn-2-ylamino)benzoic acid

3-(hex-4-yn-2-ylamino)benzoic acid (PubChem CID 57082596) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(hex-4-yn-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(hex-4-yn-2-ylamino)benzoic acid
PubChem CID57082596
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(hex-4-yn-2-ylamino)benzoic acid
SMILESCC#CCC(C)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H15NO2/c1-3-4-6-10(2)14-12-8-5-7-11(9-12)13(15)16/h5,7-10,14H,6H2,1-2H3,(H,15,16)
InChIKeyGCEWVGZQTUWLLB-UHFFFAOYSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.60
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-(but-3-yn-2-ylamino)benzoic acid
CID 102823454
3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid
CID 102823435
3-(hex-4-ynoylamino)benzoic acid
CID 2168045
3-[1-(furan-2-yl)propan-2-ylamino]benzoic acid
CID 63098734
3-[(3-methoxy-3-methylbutan-2-yl)amino]benzoic acid
CID 175811829
3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725
3-(but-2-ynoylamino)benzoic acid
CID 107986423
3-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 43139392
3-[1-(2,4,6-trimethylphenyl)ethylamino]benzoic acid
CID 43321862
3-(3-hydroxybutylamino)benzoic acid
CID 102823082
3-[(4-amino-3-methylbutanoyl)amino]benzoic acid
CID 81087394
3-(methylamino)benzoic acid;hydrochloride
CID 55250935

Frequently Asked Questions

What is the IUPAC name of 3-(hex-4-yn-2-ylamino)benzoic acid?
The IUPAC name of 3-(hex-4-yn-2-ylamino)benzoic acid (CID 57082596) is 3-(hex-4-yn-2-ylamino)benzoic acid.
What is the SMILES notation for 3-(hex-4-yn-2-ylamino)benzoic acid?
The canonical SMILES for 3-(hex-4-yn-2-ylamino)benzoic acid is CC#CCC(C)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(hex-4-yn-2-ylamino)benzoic acid?
The InChIKey is GCEWVGZQTUWLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-4-6-10(2)14-12-8-5-7-11(9-12)13(15)16/h5,7-10,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(hex-4-yn-2-ylamino)benzoic acid?
3-(hex-4-yn-2-ylamino)benzoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hex-4-yn-2-ylamino)benzoic acid is sourced from PubChem (CID 57082596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).