5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid

C18H20BrNO3 — CID 18802996

IUPAC5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid
SMILESCc1cccc(OCCCNc2ccc(Br)cc2C(=O)O)c1C
InChIInChI=1S/C18H20BrNO3/c1-12-5-3-6-17(13(12)2)23-10-4-9-20-16-8-7-14(19)11-15(16)18(21)22/h3,5-8,11,20H,4,9-10H2,1-2H3,(H,21,22)
InChIKeyHCJMSXPYHNCWGY-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.65
Rot. Bonds7

About 5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid

5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid (PubChem CID 18802996) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid
PubChem CID18802996
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid
SMILESCc1cccc(OCCCNc2ccc(Br)cc2C(=O)O)c1C
InChIInChI=1S/C18H20BrNO3/c1-12-5-3-6-17(13(12)2)23-10-4-9-20-16-8-7-14(19)11-15(16)18(21)22/h3,5-8,11,20H,4,9-10H2,1-2H3,(H,21,22)
InChIKeyHCJMSXPYHNCWGY-UHFFFAOYSA-N
XLogP4.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.65
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

2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802521
5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18802530
5-bromo-2-(4-phenoxybutylamino)benzoic acid
CID 18803004
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530
5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid
CID 18802988
5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 114136442
3-bromo-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide
CID 113100932
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
5-bromo-2-(2-naphthalen-2-yloxyethylamino)benzoic acid
CID 18802979
5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 114895477
5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]benzoic acid
CID 20988227
5-bromo-2-(2-fluoroethylamino)benzoic acid
CID 130504978

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid (CID 18802996) is 5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid is Cc1cccc(OCCCNc2ccc(Br)cc2C(=O)O)c1C.
What is the InChIKey of 5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid?
The InChIKey is HCJMSXPYHNCWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-12-5-3-6-17(13(12)2)23-10-4-9-20-16-8-7-14(19)11-15(16)18(21)22/h3,5-8,11,20H,4,9-10H2,1-2H3,(H,21,22).
What are the key properties of 5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid?
5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid has a molecular weight of 378.27 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid is sourced from PubChem (CID 18802996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).