5-bromo-2-(4-methoxybutylamino)benzoic acid

C12H16BrNO3 — CID 114895530

IUPAC5-bromo-2-(4-methoxybutylamino)benzoic acid
SMILESCOCCCCNc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-17-7-3-2-6-14-11-5-4-9(13)8-10(11)12(15)16/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyYZNJXLUXNMBMNR-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.99
Rot. Bonds7

About 5-bromo-2-(4-methoxybutylamino)benzoic acid

5-bromo-2-(4-methoxybutylamino)benzoic acid (PubChem CID 114895530) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-2-(4-methoxybutylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(4-methoxybutylamino)benzoic acid
PubChem CID114895530
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name5-bromo-2-(4-methoxybutylamino)benzoic acid
SMILESCOCCCCNc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-17-7-3-2-6-14-11-5-4-9(13)8-10(11)12(15)16/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyYZNJXLUXNMBMNR-UHFFFAOYSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.99
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

5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 114136442
5-bromo-2-(4-phenoxybutylamino)benzoic acid
CID 18803004
5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid
CID 114126373
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
5-bromo-2-(2-fluoroethylamino)benzoic acid
CID 130504978
2-(4-methoxybutylamino)-4-methylbenzoic acid
CID 62710496
2,3-difluoro-4-(4-methoxybutylamino)benzoic acid
CID 79837707
5-bromo-2-(4-methoxybutylamino)pyridine-3-carboxylic acid
CID 62001365
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid
CID 18802996
2-(3-methoxypropylamino)-5-sulfamoylbenzoic acid
CID 43235564
methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803059

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methoxybutylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(4-methoxybutylamino)benzoic acid (CID 114895530) is 5-bromo-2-(4-methoxybutylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(4-methoxybutylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(4-methoxybutylamino)benzoic acid is COCCCCNc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(4-methoxybutylamino)benzoic acid?
The InChIKey is YZNJXLUXNMBMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-17-7-3-2-6-14-11-5-4-9(13)8-10(11)12(15)16/h4-5,8,14H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 5-bromo-2-(4-methoxybutylamino)benzoic acid?
5-bromo-2-(4-methoxybutylamino)benzoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methoxybutylamino)benzoic acid is sourced from PubChem (CID 114895530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).