2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid

C19H21BrClNO4 — CID 66533562

IUPAC2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
SMILESCCOc1cc(CNC(C)C(=O)O)c(Br)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C19H21BrClNO4/c1-3-25-17-8-14(10-22-12(2)19(23)24)16(20)9-18(17)26-11-13-5-4-6-15(21)7-13/h4-9,12,22H,3,10-11H2,1-2H3,(H,23,24)
InChIKeyYGPOGEFJRSGNQL-UHFFFAOYSA-N
MW442.74 g/mol
LogP4.64
Rot. Bonds9

About 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid

2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid (PubChem CID 66533562) has the molecular formula C19H21BrClNO4 and a molecular weight of 442.74 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
PubChem CID66533562
Molecular FormulaC19H21BrClNO4
Molecular Weight442.74 g/mol
Exact Mass441.03
IUPAC Name2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
SMILESCCOc1cc(CNC(C)C(=O)O)c(Br)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C19H21BrClNO4/c1-3-25-17-8-14(10-22-12(2)19(23)24)16(20)9-18(17)26-11-13-5-4-6-15(21)7-13/h4-9,12,22H,3,10-11H2,1-2H3,(H,23,24)
InChIKeyYGPOGEFJRSGNQL-UHFFFAOYSA-N
XLogP4.64
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.74
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66535246
N-[3-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66541412
2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
CID 66534018
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66532345
2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
CID 66528734
2-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 66533872
4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541479
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-methoxyaniline
CID 66541237
2-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66532583
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533485
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66541272
2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66533665

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid (CID 66533562) is 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid is CCOc1cc(CNC(C)C(=O)O)c(Br)cc1OCc1cccc(Cl)c1.
What is the InChIKey of 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid?
The InChIKey is YGPOGEFJRSGNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClNO4/c1-3-25-17-8-14(10-22-12(2)19(23)24)16(20)9-18(17)26-11-13-5-4-6-15(21)7-13/h4-9,12,22H,3,10-11H2,1-2H3,(H,23,24).
What are the key properties of 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid?
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid has a molecular weight of 442.74 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid is sourced from PubChem (CID 66533562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).