3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid

C24H24BrNO4 — CID 66542047

IUPAC3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2C)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C24H24BrNO4/c1-3-29-22-12-19(14-26-21-11-18(24(27)28)10-9-16(21)2)20(25)13-23(22)30-15-17-7-5-4-6-8-17/h4-13,26H,3,14-15H2,1-2H3,(H,27,28)
InChIKeyABONTTTYOGMMQE-UHFFFAOYSA-N
MW470.36 g/mol
LogP6.05
Rot. Bonds9

About 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid

3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid (PubChem CID 66542047) has the molecular formula C24H24BrNO4 and a molecular weight of 470.36 g/mol. Its IUPAC name is 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
PubChem CID66542047
Molecular FormulaC24H24BrNO4
Molecular Weight470.36 g/mol
Exact Mass469.09
IUPAC Name3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2C)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C24H24BrNO4/c1-3-29-22-12-19(14-26-21-11-18(24(27)28)10-9-16(21)2)20(25)13-23(22)30-15-17-7-5-4-6-8-17/h4-13,26H,3,14-15H2,1-2H3,(H,27,28)
InChIKeyABONTTTYOGMMQE-UHFFFAOYSA-N
XLogP6.05
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059209
3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66541112
3-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 66542403
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid
CID 66542134
3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66541685
3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66542534
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
CID 66532238
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66532345
3-[(3-bromo-2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 61391463
4-bromo-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66542085
4-[[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66532572

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid (CID 66542047) is 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid is CCOc1cc(CNc2cc(C(=O)O)ccc2C)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid?
The InChIKey is ABONTTTYOGMMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO4/c1-3-29-22-12-19(14-26-21-11-18(24(27)28)10-9-16(21)2)20(25)13-23(22)30-15-17-7-5-4-6-8-17/h4-13,26H,3,14-15H2,1-2H3,(H,27,28).
What are the key properties of 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid?
3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid has a molecular weight of 470.36 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 66542047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).