4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid

C17H18BrNO3 — CID 14882909

IUPAC4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid
SMILESCN(CCCOc1ccc(C(=O)O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO3/c1-19(15-7-5-14(18)6-8-15)11-2-12-22-16-9-3-13(4-10-16)17(20)21/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyGQZXGFAWICSNPK-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.05
Rot. Bonds7

About 4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid

4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid (PubChem CID 14882909) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid
PubChem CID14882909
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid
SMILESCN(CCCOc1ccc(C(=O)O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrNO3/c1-19(15-7-5-14(18)6-8-15)11-2-12-22-16-9-3-13(4-10-16)17(20)21/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyGQZXGFAWICSNPK-UHFFFAOYSA-N
XLogP4.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-[2-[methyl-[2-(N-methylanilino)ethyl]amino]ethoxy]benzoic acid
CID 71207284
4-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]benzoic acid
CID 176755063
4-[3-(dimethylamino)propyl-methylamino]benzoic acid
CID 63695251
4-[3-[methyl(propyl)amino]propoxy]benzoic acid
CID 63069119
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
4-[2-(3-hydroxy-N-methylanilino)ethoxy]benzoic acid
CID 107736710
1-(4-bromophenyl)-4-(N-methylanilino)butan-1-one
CID 43229292
4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid
CID 66812492
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid
CID 22681784
4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid
CID 79844172

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid?
The IUPAC name of 4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid (CID 14882909) is 4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid.
What is the SMILES notation for 4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid?
The canonical SMILES for 4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid is CN(CCCOc1ccc(C(=O)O)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid?
The InChIKey is GQZXGFAWICSNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-19(15-7-5-14(18)6-8-15)11-2-12-22-16-9-3-13(4-10-16)17(20)21/h3-10H,2,11-12H2,1H3,(H,20,21).
What are the key properties of 4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid?
4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid has a molecular weight of 364.24 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-N-methylanilino)propoxy]benzoic acid is sourced from PubChem (CID 14882909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).