3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid

C19H23NO5 — CID 122044436

IUPAC3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid
SMILESCOc1cc(OC)c(CNc2cccc(CCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C19H23NO5/c1-23-15-10-17(24-2)16(18(11-15)25-3)12-20-14-6-4-5-13(9-14)7-8-19(21)22/h4-6,9-11,20H,7-8,12H2,1-3H3,(H,21,22)
InChIKeyNLNMKQUDAXLDST-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.34
Rot. Bonds9

About 3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid

3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid (PubChem CID 122044436) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid
PubChem CID122044436
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid
SMILESCOc1cc(OC)c(CNc2cccc(CCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C19H23NO5/c1-23-15-10-17(24-2)16(18(11-15)25-3)12-20-14-6-4-5-13(9-14)7-8-19(21)22/h4-6,9-11,20H,7-8,12H2,1-3H3,(H,21,22)
InChIKeyNLNMKQUDAXLDST-UHFFFAOYSA-N
XLogP3.34
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044401
3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044178
3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044374
3-iodo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline
CID 43344262
3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044223
3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid
CID 122044353
3-[3-[[4-(2,4-dimethoxyanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid
CID 122044482
2-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]acetamide
CID 110784312
3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid
CID 122044219
3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid
CID 122044316
methyl 3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 141372630
3-[3-[(3-methyl-1,2-oxazol-4-yl)methylamino]phenyl]propanoic acid
CID 122044267

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid (CID 122044436) is 3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid is COc1cc(OC)c(CNc2cccc(CCC(=O)O)c2)c(OC)c1.
What is the InChIKey of 3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid?
The InChIKey is NLNMKQUDAXLDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-23-15-10-17(24-2)16(18(11-15)25-3)12-20-14-6-4-5-13(9-14)7-8-19(21)22/h4-6,9-11,20H,7-8,12H2,1-3H3,(H,21,22).
What are the key properties of 3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid?
3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid has a molecular weight of 345.40 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 122044436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).