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

C19H22BrNO3 — CID 18802769

IUPAC3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid
SMILESCc1ccc(C)c(OCCCNc2c(Br)cc(C)cc2C(=O)O)c1
InChIInChI=1S/C19H22BrNO3/c1-12-5-6-14(3)17(11-12)24-8-4-7-21-18-15(19(22)23)9-13(2)10-16(18)20/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,22,23)
InChIKeyOORKEUYYXRWHCA-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.95
Rot. Bonds7

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

3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid (PubChem CID 18802769) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is 3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid
PubChem CID18802769
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Name3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid
SMILESCc1ccc(C)c(OCCCNc2c(Br)cc(C)cc2C(=O)O)c1
InChIInChI=1S/C19H22BrNO3/c1-12-5-6-14(3)17(11-12)24-8-4-7-21-18-15(19(22)23)9-13(2)10-16(18)20/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,22,23)
InChIKeyOORKEUYYXRWHCA-UHFFFAOYSA-N
XLogP4.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.95
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

3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid
CID 18802749
3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid
CID 18802763
methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18802854
2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22682108
2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802521
methyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
CID 18802820
5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18802530
2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid
CID 18802739
N-[2-(2,5-dimethylphenoxy)ethyl]acetamide
CID 5298522
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35590043
3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid?
The IUPAC name of 3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid (CID 18802769) is 3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid.
What is the SMILES notation for 3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid?
The canonical SMILES for 3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid is Cc1ccc(C)c(OCCCNc2c(Br)cc(C)cc2C(=O)O)c1.
What is the InChIKey of 3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid?
The InChIKey is OORKEUYYXRWHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3/c1-12-5-6-14(3)17(11-12)24-8-4-7-21-18-15(19(22)23)9-13(2)10-16(18)20/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,22,23).
What are the key properties of 3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid?
3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid has a molecular weight of 392.29 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid is sourced from PubChem (CID 18802769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).