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

C23H22BrNO4 — CID 17059056

IUPAC3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
SMILESCOc1cc(CNc2cccc(C(=O)O)c2C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H22BrNO4/c1-15-18(23(26)27)9-6-10-20(15)25-13-17-11-19(24)22(21(12-17)28-2)29-14-16-7-4-3-5-8-16/h3-12,25H,13-14H2,1-2H3,(H,26,27)
InChIKeyWYOKVYYLHPFNMS-UHFFFAOYSA-N
MW456.34 g/mol
LogP5.66
Rot. Bonds8

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

3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid (PubChem CID 17059056) has the molecular formula C23H22BrNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is 3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
PubChem CID17059056
Molecular FormulaC23H22BrNO4
Molecular Weight456.34 g/mol
Exact Mass455.07
IUPAC Name3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
SMILESCOc1cc(CNc2cccc(C(=O)O)c2C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H22BrNO4/c1-15-18(23(26)27)9-6-10-20(15)25-13-17-11-19(24)22(21(12-17)28-2)29-14-16-7-4-3-5-8-16/h3-12,25H,13-14H2,1-2H3,(H,26,27)
InChIKeyWYOKVYYLHPFNMS-UHFFFAOYSA-N
XLogP5.66
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059391
3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 66543878
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
CID 2192356
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126123491
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline
CID 126126981
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid
CID 17058241
3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059795
N-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2,3-dimethylaniline
CID 126123853
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058510
3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059903

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid (CID 17059056) is 3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid is COc1cc(CNc2cccc(C(=O)O)c2C)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid?
The InChIKey is WYOKVYYLHPFNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO4/c1-15-18(23(26)27)9-6-10-20(15)25-13-17-11-19(24)22(21(12-17)28-2)29-14-16-7-4-3-5-8-16/h3-12,25H,13-14H2,1-2H3,(H,26,27).
What are the key properties of 3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid?
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid has a molecular weight of 456.34 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 17059056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).