3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid

C21H19NO3 — CID 4987566

IUPAC3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C21H19NO3/c23-21(24)18-9-5-10-19(13-18)22-14-17-8-4-11-20(12-17)25-15-16-6-2-1-3-7-16/h1-13,22H,14-15H2,(H,23,24)
InChIKeyYXMDNMAQKNEANV-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.58
Rot. Bonds7

About 3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid

3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid (PubChem CID 4987566) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
PubChem CID4987566
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C21H19NO3/c23-21(24)18-9-5-10-19(13-18)22-14-17-8-4-11-20(12-17)25-15-16-6-2-1-3-7-16/h1-13,22H,14-15H2,(H,23,24)
InChIKeyYXMDNMAQKNEANV-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

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Related Compounds

3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid
CID 118636142
N-benzyl-3-phenylmethoxyaniline
CID 54801332
4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid
CID 71055489
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
3-[(3-ethoxyphenyl)methylamino]benzamide
CID 60874641
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801649
4-phenoxy-N-[(3-phenylmethoxyphenyl)methyl]aniline
CID 126128104
N-[(3-phenylmethoxyphenyl)methyl]pyridin-4-amine
CID 141029302
4-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 39369985
3-[(3-propoxyphenyl)methylamino]benzamide
CID 61016518
2-methyl-N-[(3-phenylmethoxyphenyl)methyl]propan-2-amine
CID 4721452
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842

Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid (CID 4987566) is 3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid is O=C(O)c1cccc(NCc2cccc(OCc3ccccc3)c2)c1.
What is the InChIKey of 3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid?
The InChIKey is YXMDNMAQKNEANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c23-21(24)18-9-5-10-19(13-18)22-14-17-8-4-11-20(12-17)25-15-16-6-2-1-3-7-16/h1-13,22H,14-15H2,(H,23,24).
What are the key properties of 3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid?
3-[(3-phenylmethoxyphenyl)methylamino]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 3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 4987566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).