3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid

C19H23NO4 — CID 122044401

IUPAC3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid
SMILESCCOc1cc(CNc2cccc(CCC(=O)O)c2)ccc1OC
InChIInChI=1S/C19H23NO4/c1-3-24-18-12-15(7-9-17(18)23-2)13-20-16-6-4-5-14(11-16)8-10-19(21)22/h4-7,9,11-12,20H,3,8,10,13H2,1-2H3,(H,21,22)
InChIKeyLJRNIJOBACNGPD-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.72
Rot. Bonds9

About 3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid

3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid (PubChem CID 122044401) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid
PubChem CID122044401
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid
SMILESCCOc1cc(CNc2cccc(CCC(=O)O)c2)ccc1OC
InChIInChI=1S/C19H23NO4/c1-3-24-18-12-15(7-9-17(18)23-2)13-20-16-6-4-5-14(11-16)8-10-19(21)22/h4-7,9,11-12,20H,3,8,10,13H2,1-2H3,(H,21,22)
InChIKeyLJRNIJOBACNGPD-UHFFFAOYSA-N
XLogP3.72
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044373
3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044374
3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044436
3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044223
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
3-[(4-ethoxy-3-methoxyphenyl)methylamino]phenol
CID 28722983
3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044178
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid
CID 122002229
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylaniline
CID 28609770
3-ethoxy-4-methoxy-N-[(3-methylphenyl)methyl]aniline
CID 43729859
3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20985123
N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 43729850

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid (CID 122044401) is 3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid is CCOc1cc(CNc2cccc(CCC(=O)O)c2)ccc1OC.
What is the InChIKey of 3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid?
The InChIKey is LJRNIJOBACNGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-3-24-18-12-15(7-9-17(18)23-2)13-20-16-6-4-5-14(11-16)8-10-19(21)22/h4-7,9,11-12,20H,3,8,10,13H2,1-2H3,(H,21,22).
What are the key properties of 3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid?
3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 122044401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).