4-[(3-ethoxyphenyl)methylamino]benzoic acid

C16H17NO3 — CID 39369985

IUPAC4-[(3-ethoxyphenyl)methylamino]benzoic acid
SMILESCCOc1cccc(CNc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H17NO3/c1-2-20-15-5-3-4-12(10-15)11-17-14-8-6-13(7-9-14)16(18)19/h3-10,17H,2,11H2,1H3,(H,18,19)
InChIKeySXRBYBLDRNZTOX-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.40
Rot. Bonds6

About 4-[(3-ethoxyphenyl)methylamino]benzoic acid

4-[(3-ethoxyphenyl)methylamino]benzoic acid (PubChem CID 39369985) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[(3-ethoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(3-ethoxyphenyl)methylamino]benzoic acid
PubChem CID39369985
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-[(3-ethoxyphenyl)methylamino]benzoic acid
SMILESCCOc1cccc(CNc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H17NO3/c1-2-20-15-5-3-4-12(10-15)11-17-14-8-6-13(7-9-14)16(18)19/h3-10,17H,2,11H2,1H3,(H,18,19)
InChIKeySXRBYBLDRNZTOX-UHFFFAOYSA-N
XLogP3.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(pyridin-4-ylmethoxy)phenyl]methylamino]benzoic acid
CID 71055489
3-[(3-ethoxyphenyl)methylamino]benzamide
CID 60874641
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 55245625
2-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 60874267
2-chloro-4-[(3-ethoxyphenyl)methylamino]benzamide
CID 60874084
3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4987566
3-amino-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 81489935
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
5-[(3-ethoxyphenyl)methylamino]-1-methylpyridin-2-one
CID 54866082
4-ethoxy-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126128892
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 4-[(3-ethoxyphenyl)methylamino]benzoic acid (CID 39369985) is 4-[(3-ethoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(3-ethoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-[(3-ethoxyphenyl)methylamino]benzoic acid is CCOc1cccc(CNc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(3-ethoxyphenyl)methylamino]benzoic acid?
The InChIKey is SXRBYBLDRNZTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-20-15-5-3-4-12(10-15)11-17-14-8-6-13(7-9-14)16(18)19/h3-10,17H,2,11H2,1H3,(H,18,19).
What are the key properties of 4-[(3-ethoxyphenyl)methylamino]benzoic acid?
4-[(3-ethoxyphenyl)methylamino]benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 39369985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).