5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid

C19H16BrNO3 — CID 18802979

IUPAC5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NCCOc1ccc2ccccc2c1
InChIInChI=1S/C19H16BrNO3/c20-15-6-8-18(17(12-15)19(22)23)21-9-10-24-16-7-5-13-3-1-2-4-14(13)11-16/h1-8,11-12,21H,9-10H2,(H,22,23)
InChIKeyMMVNCPXVJBGDLQ-UHFFFAOYSA-N
MW386.25 g/mol
LogP4.79
Rot. Bonds6

About 5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid

5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid (PubChem CID 18802979) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is 5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid
PubChem CID18802979
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Name5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NCCOc1ccc2ccccc2c1
InChIInChI=1S/C19H16BrNO3/c20-15-6-8-18(17(12-15)19(22)23)21-9-10-24-16-7-5-13-3-1-2-4-14(13)11-16/h1-8,11-12,21H,9-10H2,(H,22,23)
InChIKeyMMVNCPXVJBGDLQ-UHFFFAOYSA-N
XLogP4.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.79
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-phenoxybutylamino)benzoic acid
CID 18803004
5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid
CID 18802988
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
5-bromo-2-(2-fluoroethylamino)benzoic acid
CID 130504978
5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid
CID 18802996
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530
5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 114136442
3-[2-(5-bromo-2-methylanilino)ethoxy]benzoic acid
CID 103239501
methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate
CID 18803050
5-bromo-2-(but-3-ynylamino)benzoic acid
CID 114895820
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 114895477

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid (CID 18802979) is 5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid is O=C(O)c1cc(Br)ccc1NCCOc1ccc2ccccc2c1.
What is the InChIKey of 5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid?
The InChIKey is MMVNCPXVJBGDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3/c20-15-6-8-18(17(12-15)19(22)23)21-9-10-24-16-7-5-13-3-1-2-4-14(13)11-16/h1-8,11-12,21H,9-10H2,(H,22,23).
What are the key properties of 5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid?
5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid has a molecular weight of 386.25 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid is sourced from PubChem (CID 18802979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).