4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid

C20H25NO4 — CID 29227556

IUPAC4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
SMILESCCCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1OCC
InChIInChI=1S/C20H25NO4/c1-3-11-25-18-10-7-16(12-19(18)24-4-2)14-21-13-15-5-8-17(9-6-15)20(22)23/h5-10,12,21H,3-4,11,13-14H2,1-2H3,(H,22,23)
InChIKeyBEYZGQLGEOQVKH-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.86
Rot. Bonds10

About 4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid

4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid (PubChem CID 29227556) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
PubChem CID29227556
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
SMILESCCCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1OCC
InChIInChI=1S/C20H25NO4/c1-3-11-25-18-10-7-16(12-19(18)24-4-2)14-21-13-15-5-8-17(9-6-15)20(22)23/h5-10,12,21H,3-4,11,13-14H2,1-2H3,(H,22,23)
InChIKeyBEYZGQLGEOQVKH-UHFFFAOYSA-N
XLogP3.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126744
N-[(3-ethoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 2104080
N-benzyl-3-ethoxy-4-propoxybenzamide
CID 4264811
4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid
CID 66533958
4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
CID 66535633
2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid
CID 82364745
N-[(3-ethoxy-4-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 29227521
4-[[(4-ethoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458588
2-[2-[(3-ethoxy-4-propoxyphenyl)methylamino]ethoxy]ethanol
CID 29227627
2-(3-ethoxy-4-propoxyphenyl)acetate
CID 7139426
2-(3-ethoxy-4-propoxyphenyl)acetaldehyde
CID 82362954
3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid
CID 20991840

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid (CID 29227556) is 4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid is CCCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1OCC.
What is the InChIKey of 4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid?
The InChIKey is BEYZGQLGEOQVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-3-11-25-18-10-7-16(12-19(18)24-4-2)14-21-13-15-5-8-17(9-6-15)20(22)23/h5-10,12,21H,3-4,11,13-14H2,1-2H3,(H,22,23).
What are the key properties of 4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid?
4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid has a molecular weight of 343.42 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 29227556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).