4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid

C20H18N2O3 — CID 71055489

IUPAC4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cccc(OCc3ccncc3)c2)cc1
InChIInChI=1S/C20H18N2O3/c23-20(24)17-4-6-18(7-5-17)22-13-16-2-1-3-19(12-16)25-14-15-8-10-21-11-9-15/h1-12,22H,13-14H2,(H,23,24)
InChIKeyYIHOGRHDZPSHBW-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.97
Rot. Bonds7

About 4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid

4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid (PubChem CID 71055489) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid
PubChem CID71055489
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2cccc(OCc3ccncc3)c2)cc1
InChIInChI=1S/C20H18N2O3/c23-20(24)17-4-6-18(7-5-17)22-13-16-2-1-3-19(12-16)25-14-15-8-10-21-11-9-15/h1-12,22H,13-14H2,(H,23,24)
InChIKeyYIHOGRHDZPSHBW-UHFFFAOYSA-N
XLogP3.97
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-phenylmethoxyphenyl)methyl]pyridin-4-amine
CID 141029302
4-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 39369985
3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4987566
4-phenoxy-N-[(3-phenylmethoxyphenyl)methyl]aniline
CID 126128104
3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid
CID 118636142
4-[(3-acetamidophenoxy)methyl]benzoic acid
CID 28829525
4-[4-(pyridin-3-ylmethoxy)anilino]benzoic acid
CID 70036759
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059288
CID 59694590
CID 59694590
N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117695
N-benzyl-3-phenylmethoxyaniline
CID 54801332
5-(pyridin-4-ylmethylamino)benzene-1,3-dicarboxylic acid
CID 101486213

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid?
The IUPAC name of 4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid (CID 71055489) is 4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid?
The canonical SMILES for 4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid is O=C(O)c1ccc(NCc2cccc(OCc3ccncc3)c2)cc1.
What is the InChIKey of 4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid?
The InChIKey is YIHOGRHDZPSHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-20(24)17-4-6-18(7-5-17)22-13-16-2-1-3-19(12-16)25-14-15-8-10-21-11-9-15/h1-12,22H,13-14H2,(H,23,24).
What are the key properties of 4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid?
4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid has a molecular weight of 334.38 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid is sourced from PubChem (CID 71055489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).