4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid

C23H23NO3 — CID 126124769

IUPAC4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid
SMILESCc1ccc(NCc2ccccc2OCc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C23H23NO3/c1-16-7-12-21(17(2)13-16)24-14-20-5-3-4-6-22(20)27-15-18-8-10-19(11-9-18)23(25)26/h3-13,24H,14-15H2,1-2H3,(H,25,26)
InChIKeyQGUGIWQTVDMEGV-UHFFFAOYSA-N
MW361.44 g/mol
LogP5.19
Rot. Bonds7

About 4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid

4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid (PubChem CID 126124769) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid
PubChem CID126124769
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid
SMILESCc1ccc(NCc2ccccc2OCc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C23H23NO3/c1-16-7-12-21(17(2)13-16)24-14-20-5-3-4-6-22(20)27-15-18-8-10-19(11-9-18)23(25)26/h3-13,24H,14-15H2,1-2H3,(H,25,26)
InChIKeyQGUGIWQTVDMEGV-UHFFFAOYSA-N
XLogP5.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid
CID 126125704
2,5-dimethyl-N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126128637
N-[(2-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 29274401
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
4-methoxy-3-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058758
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126123799
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294879
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059044
2-methyl-N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride
CID 17054224

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid (CID 126124769) is 4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid is Cc1ccc(NCc2ccccc2OCc2ccc(C(=O)O)cc2)c(C)c1.
What is the InChIKey of 4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is QGUGIWQTVDMEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-16-7-12-21(17(2)13-16)24-14-20-5-3-4-6-22(20)27-15-18-8-10-19(11-9-18)23(25)26/h3-13,24H,14-15H2,1-2H3,(H,25,26).
What are the key properties of 4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid?
4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 361.44 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126124769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).