4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid

C21H19NO3 — CID 126125704

IUPAC4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccccc2CNc2ccccc2)cc1
InChIInChI=1S/C21H19NO3/c23-21(24)17-12-10-16(11-13-17)15-25-20-9-5-4-6-18(20)14-22-19-7-2-1-3-8-19/h1-13,22H,14-15H2,(H,23,24)
InChIKeyWMSDDWGGGRKBKC-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.58
Rot. Bonds7

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

4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid (PubChem CID 126125704) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid
PubChem CID126125704
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccccc2CNc2ccccc2)cc1
InChIInChI=1S/C21H19NO3/c23-21(24)17-12-10-16(11-13-17)15-25-20-9-5-4-6-18(20)14-22-19-7-2-1-3-8-19/h1-13,22H,14-15H2,(H,23,24)
InChIKeyWMSDDWGGGRKBKC-UHFFFAOYSA-N
XLogP4.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid
CID 126124769
4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294879
N-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126118215
4-[(2-phenoxyphenyl)methylamino]benzoic acid
CID 71055366
2-[2-(anilinomethyl)phenoxy]acetic acid
CID 126116290
4-[(2-prop-2-enylphenoxy)methyl]benzoic acid
CID 2252771
2-chloro-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058983
4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542477
methyl 6-[(2-phenylmethoxyphenyl)methylamino]pyridine-3-carboxylate
CID 18791405
4-[[2-(hydroxymethyl)phenoxy]methyl]benzamide
CID 103616898
2,2,2-trifluoro-N-[(2-phenylmethoxyphenyl)methyl]acetamide
CID 130158368
3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid
CID 43217225

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid (CID 126125704) is 4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccccc2CNc2ccccc2)cc1.
What is the InChIKey of 4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid?
The InChIKey is WMSDDWGGGRKBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c23-21(24)17-12-10-16(11-13-17)15-25-20-9-5-4-6-18(20)14-22-19-7-2-1-3-8-19/h1-13,22H,14-15H2,(H,23,24).
What are the key properties of 4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid?
4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid has a molecular weight of 333.39 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126125704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).