3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid

C15H18BrNO2 — CID 114009477

IUPAC3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCC2=CCCCC2)c(Br)c1
InChIInChI=1S/C15H18BrNO2/c16-13-10-12(15(18)19)6-7-14(13)17-9-8-11-4-2-1-3-5-11/h4,6-7,10,17H,1-3,5,8-9H2,(H,18,19)
InChIKeyWFKGPBPRJJBRRJ-UHFFFAOYSA-N
MW324.22 g/mol
LogP4.45
Rot. Bonds5

About 3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid

3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid (PubChem CID 114009477) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
PubChem CID114009477
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
SMILESO=C(O)c1ccc(NCCC2=CCCCC2)c(Br)c1
InChIInChI=1S/C15H18BrNO2/c16-13-10-12(15(18)19)6-7-14(13)17-9-8-11-4-2-1-3-5-11/h4,6-7,10,17H,1-3,5,8-9H2,(H,18,19)
InChIKeyWFKGPBPRJJBRRJ-UHFFFAOYSA-N
XLogP4.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99978619
4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid
CID 106168036
4-[2-(cyclohexen-1-yl)ethylamino]-3-fluorobenzamide
CID 126811874
4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99980861
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid
CID 99978499
4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79838078
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid
CID 99978528
3-[2-(cyclopenten-1-yl)ethylamino]benzoic acid
CID 106178566
3-bromo-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]benzamide
CID 107489144
3-amino-4-[2-(cyclohexen-1-yl)ethylamino]-N,N-dimethylbenzamide
CID 107846340
3-bromo-4-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 82801091
ethyl 3-amino-4-[2-(cyclohexen-1-yl)ethylamino]benzoate
CID 100620771

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid (CID 114009477) is 3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid is O=C(O)c1ccc(NCCC2=CCCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid?
The InChIKey is WFKGPBPRJJBRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c16-13-10-12(15(18)19)6-7-14(13)17-9-8-11-4-2-1-3-5-11/h4,6-7,10,17H,1-3,5,8-9H2,(H,18,19).
What are the key properties of 3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid?
3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid has a molecular weight of 324.22 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid is sourced from PubChem (CID 114009477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).