3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid

C18H20BrNO3 — CID 18802763

IUPAC3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid
SMILESCc1cccc(OCCCNc2c(Br)cc(C)cc2C(=O)O)c1
InChIInChI=1S/C18H20BrNO3/c1-12-5-3-6-14(9-12)23-8-4-7-20-17-15(18(21)22)10-13(2)11-16(17)19/h3,5-6,9-11,20H,4,7-8H2,1-2H3,(H,21,22)
InChIKeyAXWBQKIQMVKGIO-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.65
Rot. Bonds7

About 3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid

3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid (PubChem CID 18802763) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid
PubChem CID18802763
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid
SMILESCc1cccc(OCCCNc2c(Br)cc(C)cc2C(=O)O)c1
InChIInChI=1S/C18H20BrNO3/c1-12-5-3-6-14(9-12)23-8-4-7-20-17-15(18(21)22)10-13(2)11-16(17)19/h3,5-6,9-11,20H,4,7-8H2,1-2H3,(H,21,22)
InChIKeyAXWBQKIQMVKGIO-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

3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802769
3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid
CID 18802749
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
2,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82096121
2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82095882
2-[3-(3-methylphenoxy)propoxy]benzoic acid
CID 43214606
3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid
CID 79624459
2-(2-bromo-4-methylphenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9372061
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
3-bromo-5-methyl-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 104852569

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid?
The IUPAC name of 3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid (CID 18802763) is 3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid.
What is the SMILES notation for 3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid?
The canonical SMILES for 3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid is Cc1cccc(OCCCNc2c(Br)cc(C)cc2C(=O)O)c1.
What is the InChIKey of 3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid?
The InChIKey is AXWBQKIQMVKGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-12-5-3-6-14(9-12)23-8-4-7-20-17-15(18(21)22)10-13(2)11-16(17)19/h3,5-6,9-11,20H,4,7-8H2,1-2H3,(H,21,22).
What are the key properties of 3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid?
3-bromo-5-methyl-2-[3-(3-methylphenoxy)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 3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid is sourced from PubChem (CID 18802763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).