3-bromo-5-(pentylamino)benzoic acid

C12H16BrNO2 — CID 102822403

IUPAC3-bromo-5-(pentylamino)benzoic acid
SMILESCCCCCNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C12H16BrNO2/c1-2-3-4-5-14-11-7-9(12(15)16)6-10(13)8-11/h6-8,14H,2-5H2,1H3,(H,15,16)
InChIKeyVTCAPISVLQPQML-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.75
Rot. Bonds6

About 3-bromo-5-(pentylamino)benzoic acid

3-bromo-5-(pentylamino)benzoic acid (PubChem CID 102822403) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-bromo-5-(pentylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(pentylamino)benzoic acid
PubChem CID102822403
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-bromo-5-(pentylamino)benzoic acid
SMILESCCCCCNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C12H16BrNO2/c1-2-3-4-5-14-11-7-9(12(15)16)6-10(13)8-11/h6-8,14H,2-5H2,1H3,(H,15,16)
InChIKeyVTCAPISVLQPQML-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
CID 173436352
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
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3-bromo-5-(2,2-dimethylheptylamino)benzoic acid
CID 102823205
3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid
CID 106342763
3-bromo-5-(2-sulfamoylethylamino)benzoic acid
CID 102822453
3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid
CID 114134304
3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 102822610
3-bromo-N-octylaniline
CID 43129310
3-bromo-5-[2-(1-methylimidazol-2-yl)ethylamino]benzoic acid
CID 102822523
5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 58559835
2-fluoro-4-(pentylamino)benzoic acid
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3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid
CID 102823009

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(pentylamino)benzoic acid?
The IUPAC name of 3-bromo-5-(pentylamino)benzoic acid (CID 102822403) is 3-bromo-5-(pentylamino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(pentylamino)benzoic acid?
The canonical SMILES for 3-bromo-5-(pentylamino)benzoic acid is CCCCCNc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(pentylamino)benzoic acid?
The InChIKey is VTCAPISVLQPQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-3-4-5-14-11-7-9(12(15)16)6-10(13)8-11/h6-8,14H,2-5H2,1H3,(H,15,16).
What are the key properties of 3-bromo-5-(pentylamino)benzoic acid?
3-bromo-5-(pentylamino)benzoic acid has a molecular weight of 286.17 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(pentylamino)benzoic acid is sourced from PubChem (CID 102822403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).