2-[3-[(2-amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid

C18H21NO4 — CID 22364315

IUPAC2-[3-[(2-amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(Cc2cc(C(C)C(=O)O)ccc2OC)c(N)c1
InChIInChI=1S/C18H21NO4/c1-11(18(20)21)12-5-7-17(23-3)14(8-12)9-13-4-6-15(22-2)10-16(13)19/h4-8,10-11H,9,19H2,1-3H3,(H,20,21)
InChIKeyGLLVGVHOFRMFKX-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.06
Rot. Bonds6

About 2-[3-[(2-amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid

2-[3-[(2-amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid (PubChem CID 22364315) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[3-[(2-amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[(2-amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid
PubChem CID22364315
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-[3-[(2-amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid
SMILESCOc1ccc(Cc2cc(C(C)C(=O)O)ccc2OC)c(N)c1
InChIInChI=1S/C18H21NO4/c1-11(18(20)21)12-5-7-17(23-3)14(8-12)9-13-4-6-15(22-2)10-16(13)19/h4-8,10-11H,9,19H2,1-3H3,(H,20,21)
InChIKeyGLLVGVHOFRMFKX-UHFFFAOYSA-N
XLogP3.06
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid?
The IUPAC name of 2-[3-[(2-amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid (CID 22364315) is 2-[3-[(2-amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid.
What is the SMILES notation for 2-[3-[(2-amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid?
The canonical SMILES for 2-[3-[(2-amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid is COc1ccc(Cc2cc(C(C)C(=O)O)ccc2OC)c(N)c1.
What is the InChIKey of 2-[3-[(2-amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid?
The InChIKey is GLLVGVHOFRMFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11(18(20)21)12-5-7-17(23-3)14(8-12)9-13-4-6-15(22-2)10-16(13)19/h4-8,10-11H,9,19H2,1-3H3,(H,20,21).
What are the key properties of 2-[3-[(2-amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid?
2-[3-[(2-amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid is sourced from PubChem (CID 22364315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).