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

C18H20BrNO3 — CID 18802749

IUPAC3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid
SMILESCc1ccc(C)c(OCCNc2c(Br)cc(C)cc2C(=O)O)c1
InChIInChI=1S/C18H20BrNO3/c1-11-4-5-13(3)16(10-11)23-7-6-20-17-14(18(21)22)8-12(2)9-15(17)19/h4-5,8-10,20H,6-7H2,1-3H3,(H,21,22)
InChIKeyFAKVDBHUTPXGFY-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.56
Rot. Bonds6

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

3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid (PubChem CID 18802749) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid
PubChem CID18802749
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid
SMILESCc1ccc(C)c(OCCNc2c(Br)cc(C)cc2C(=O)O)c1
InChIInChI=1S/C18H20BrNO3/c1-11-4-5-13(3)16(10-11)23-7-6-20-17-14(18(21)22)8-12(2)9-15(17)19/h4-5,8-10,20H,6-7H2,1-3H3,(H,21,22)
InChIKeyFAKVDBHUTPXGFY-UHFFFAOYSA-N
XLogP4.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.56
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-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802769
3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid
CID 18802763
methyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
CID 18802820
methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18802854
2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22682108
2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid
CID 18802739
N-[2-(2,5-dimethylphenoxy)ethyl]acetamide
CID 5298522
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35590043
2-[3-(2,3-dimethylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802521
N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
CID 2865464
N-[2-(2,4-dimethylphenoxy)ethyl]-2,4,6-trimethylaniline
CID 54796641
N-[2-(2,5-dimethylphenoxy)ethyl]-2,4-dimethylaniline
CID 54796581

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid?
The IUPAC name of 3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid (CID 18802749) is 3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid.
What is the SMILES notation for 3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid?
The canonical SMILES for 3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid is Cc1ccc(C)c(OCCNc2c(Br)cc(C)cc2C(=O)O)c1.
What is the InChIKey of 3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid?
The InChIKey is FAKVDBHUTPXGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-11-4-5-13(3)16(10-11)23-7-6-20-17-14(18(21)22)8-12(2)9-15(17)19/h4-5,8-10,20H,6-7H2,1-3H3,(H,21,22).
What are the key properties of 3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid?
3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid has a molecular weight of 378.27 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid is sourced from PubChem (CID 18802749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).