3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid

C18H20BrNO4 — CID 17059635

IUPAC3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid
SMILESCCOc1c(Br)cc(CNc2cc(C(=O)O)ccc2C)cc1OC
InChIInChI=1S/C18H20BrNO4/c1-4-24-17-14(19)7-12(8-16(17)23-3)10-20-15-9-13(18(21)22)6-5-11(15)2/h5-9,20H,4,10H2,1-3H3,(H,21,22)
InChIKeyREZLWPZUGYHMTB-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.48
Rot. Bonds7

About 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid

3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid (PubChem CID 17059635) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid
PubChem CID17059635
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Name3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid
SMILESCCOc1c(Br)cc(CNc2cc(C(=O)O)ccc2C)cc1OC
InChIInChI=1S/C18H20BrNO4/c1-4-24-17-14(19)7-12(8-16(17)23-3)10-20-15-9-13(18(21)22)6-5-11(15)2/h5-9,20H,4,10H2,1-3H3,(H,21,22)
InChIKeyREZLWPZUGYHMTB-UHFFFAOYSA-N
XLogP4.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylbenzoic acid
CID 17059406
4-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059393
4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 17295691
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059633
3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058778
4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058449
3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 2995268
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyridin-3-amine
CID 79043030
N-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methoxyphenyl]acetamide
CID 78885123
3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66542047
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149547
ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate
CID 1017341

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid (CID 17059635) is 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid is CCOc1c(Br)cc(CNc2cc(C(=O)O)ccc2C)cc1OC.
What is the InChIKey of 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid?
The InChIKey is REZLWPZUGYHMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-4-24-17-14(19)7-12(8-16(17)23-3)10-20-15-9-13(18(21)22)6-5-11(15)2/h5-9,20H,4,10H2,1-3H3,(H,21,22).
What are the key properties of 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid?
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid has a molecular weight of 394.27 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 17059635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).