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

C17H18BrNO3 — CID 18803004

IUPAC5-bromo-2-(4-phenoxybutylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NCCCCOc1ccccc1
InChIInChI=1S/C17H18BrNO3/c18-13-8-9-16(15(12-13)17(20)21)19-10-4-5-11-22-14-6-2-1-3-7-14/h1-3,6-9,12,19H,4-5,10-11H2,(H,20,21)
InChIKeyBSLHQQNESMHOIV-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.42
Rot. Bonds8

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

5-bromo-2-(4-phenoxybutylamino)benzoic acid (PubChem CID 18803004) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 5-bromo-2-(4-phenoxybutylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(4-phenoxybutylamino)benzoic acid
PubChem CID18803004
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name5-bromo-2-(4-phenoxybutylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NCCCCOc1ccccc1
InChIInChI=1S/C17H18BrNO3/c18-13-8-9-16(15(12-13)17(20)21)19-10-4-5-11-22-14-6-2-1-3-7-14/h1-3,6-9,12,19H,4-5,10-11H2,(H,20,21)
InChIKeyBSLHQQNESMHOIV-UHFFFAOYSA-N
XLogP4.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.42
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-methoxybutylamino)benzoic acid
CID 114895530
5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 114136442
5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid
CID 18802979
methyl 5-bromo-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803059
5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid
CID 18802996
5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid
CID 18802988
5-bromo-2-(2-fluoroethylamino)benzoic acid
CID 130504978
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
2,5-dibromo-N-(2-phenoxyethyl)benzamide
CID 114372083
2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid
CID 18802536
5-bromo-2-fluoro-N-(3-phenoxypropyl)aniline
CID 63488219
3-amino-4-(3-phenoxypropylamino)benzoic acid
CID 62378598

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-phenoxybutylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(4-phenoxybutylamino)benzoic acid (CID 18803004) is 5-bromo-2-(4-phenoxybutylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(4-phenoxybutylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(4-phenoxybutylamino)benzoic acid is O=C(O)c1cc(Br)ccc1NCCCCOc1ccccc1.
What is the InChIKey of 5-bromo-2-(4-phenoxybutylamino)benzoic acid?
The InChIKey is BSLHQQNESMHOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c18-13-8-9-16(15(12-13)17(20)21)19-10-4-5-11-22-14-6-2-1-3-7-14/h1-3,6-9,12,19H,4-5,10-11H2,(H,20,21).
What are the key properties of 5-bromo-2-(4-phenoxybutylamino)benzoic acid?
5-bromo-2-(4-phenoxybutylamino)benzoic acid has a molecular weight of 364.24 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-phenoxybutylamino)benzoic acid is sourced from PubChem (CID 18803004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).