3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid

C13H14BrNO2 — CID 106232988

IUPAC3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid
SMILESC#CC(CCC)Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C13H14BrNO2/c1-3-5-11(4-2)15-12-7-9(13(16)17)6-10(14)8-12/h2,6-8,11,15H,3,5H2,1H3,(H,16,17)
InChIKeyGHSJDUPSPYRSIG-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.36
Rot. Bonds5

About 3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid

3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid (PubChem CID 106232988) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid
PubChem CID106232988
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid
SMILESC#CC(CCC)Nc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C13H14BrNO2/c1-3-5-11(4-2)15-12-7-9(13(16)17)6-10(14)8-12/h2,6-8,11,15H,3,5H2,1H3,(H,16,17)
InChIKeyGHSJDUPSPYRSIG-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.36
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

4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid
CID 106232974
3,5-dibromo-2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232388
3-bromo-5-(1-methylsulfanylpropan-2-ylamino)benzoic acid
CID 102823351
3-bromo-5-[1-(diethylamino)propan-2-ylamino]benzoic acid
CID 102822580
5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid
CID 106231009
3-bromo-5-(1-methylsulfinylpropan-2-ylamino)benzoic acid
CID 102823384
N-(3-bromophenyl)-2-(hex-1-yn-3-ylamino)acetamide
CID 106229957
3-bromo-5-(pentylamino)benzoic acid
CID 102822403
5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 106232282
2-(hex-1-yn-3-ylamino)-5-methylbenzoic acid
CID 106231039
2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232534
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
CID 102823430

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid?
The IUPAC name of 3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid (CID 106232988) is 3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid?
The canonical SMILES for 3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid is C#CC(CCC)Nc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid?
The InChIKey is GHSJDUPSPYRSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-3-5-11(4-2)15-12-7-9(13(16)17)6-10(14)8-12/h2,6-8,11,15H,3,5H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid?
3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid has a molecular weight of 296.16 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid is sourced from PubChem (CID 106232988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).