3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid

C15H20BrNO3 — CID 102823009

IUPAC3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)cc(NCCOC2CCCCC2)c1
InChIInChI=1S/C15H20BrNO3/c16-12-8-11(15(18)19)9-13(10-12)17-6-7-20-14-4-2-1-3-5-14/h8-10,14,17H,1-7H2,(H,18,19)
InChIKeyWSNNBZORMBUZBT-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.91
Rot. Bonds6

About 3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid

3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid (PubChem CID 102823009) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid
PubChem CID102823009
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)cc(NCCOC2CCCCC2)c1
InChIInChI=1S/C15H20BrNO3/c16-12-8-11(15(18)19)9-13(10-12)17-6-7-20-14-4-2-1-3-5-14/h8-10,14,17H,1-7H2,(H,18,19)
InChIKeyWSNNBZORMBUZBT-UHFFFAOYSA-N
XLogP3.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 63827610
3-bromo-5-(cyclohexylamino)benzoic acid
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3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
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3-bromo-5-(thian-2-ylmethylamino)benzoic acid
CID 102823212
3-bromo-5-(pentylamino)benzoic acid
CID 102822403
3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid
CID 102822430
3-amino-4-(2-cyclopentyloxyethylamino)benzoic acid
CID 63834095
5-(2-cyclopentyloxyethylcarbamoylamino)pyridine-3-carboxylic acid
CID 63833702
3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid
CID 167775579
4-bromo-N-(2-cyclopentyloxyethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid?
The IUPAC name of 3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid (CID 102823009) is 3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid.
What is the SMILES notation for 3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid?
The canonical SMILES for 3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid is O=C(O)c1cc(Br)cc(NCCOC2CCCCC2)c1.
What is the InChIKey of 3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid?
The InChIKey is WSNNBZORMBUZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c16-12-8-11(15(18)19)9-13(10-12)17-6-7-20-14-4-2-1-3-5-14/h8-10,14,17H,1-7H2,(H,18,19).
What are the key properties of 3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid?
3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid is sourced from PubChem (CID 102823009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).