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

C23H22BrNO3 — CID 17058270

IUPAC3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
SMILESCc1ccc(COc2ccc(Br)cc2CNc2cccc(C(=O)O)c2C)cc1
InChIInChI=1S/C23H22BrNO3/c1-15-6-8-17(9-7-15)14-28-22-11-10-19(24)12-18(22)13-25-21-5-3-4-20(16(21)2)23(26)27/h3-12,25H,13-14H2,1-2H3,(H,26,27)
InChIKeyRJIPHZRCQCRXOD-UHFFFAOYSA-N
MW440.34 g/mol
LogP5.96
Rot. Bonds7

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

3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid (PubChem CID 17058270) has the molecular formula C23H22BrNO3 and a molecular weight of 440.34 g/mol. Its IUPAC name is 3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
PubChem CID17058270
Molecular FormulaC23H22BrNO3
Molecular Weight440.34 g/mol
Exact Mass439.08
IUPAC Name3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
SMILESCc1ccc(COc2ccc(Br)cc2CNc2cccc(C(=O)O)c2C)cc1
InChIInChI=1S/C23H22BrNO3/c1-15-6-8-17(9-7-15)14-28-22-11-10-19(24)12-18(22)13-25-21-5-3-4-20(16(21)2)23(26)27/h3-12,25H,13-14H2,1-2H3,(H,26,27)
InChIKeyRJIPHZRCQCRXOD-UHFFFAOYSA-N
XLogP5.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoic acid
CID 107737786
3-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 66543878
N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126140521
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059181
3-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058986
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline
CID 126187569
3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059903
3-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059056
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 17055271
3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059795
3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059349

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid (CID 17058270) is 3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid is Cc1ccc(COc2ccc(Br)cc2CNc2cccc(C(=O)O)c2C)cc1.
What is the InChIKey of 3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid?
The InChIKey is RJIPHZRCQCRXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO3/c1-15-6-8-17(9-7-15)14-28-22-11-10-19(24)12-18(22)13-25-21-5-3-4-20(16(21)2)23(26)27/h3-12,25H,13-14H2,1-2H3,(H,26,27).
What are the key properties of 3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid?
3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid has a molecular weight of 440.34 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 17058270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).