2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid

C12H17NO4 — CID 54959230

IUPAC2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(CNC(C)C(=O)O)cc(OC)c1
InChIInChI=1S/C12H17NO4/c1-8(12(14)15)13-7-9-4-10(16-2)6-11(5-9)17-3/h4-6,8,13H,7H2,1-3H3,(H,14,15)
InChIKeyHKIWLIGFGRYXMP-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.27
Rot. Bonds6

About 2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid

2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid (PubChem CID 54959230) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid
PubChem CID54959230
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(CNC(C)C(=O)O)cc(OC)c1
InChIInChI=1S/C12H17NO4/c1-8(12(14)15)13-7-9-4-10(16-2)6-11(5-9)17-3/h4-6,8,13H,7H2,1-3H3,(H,14,15)
InChIKeyHKIWLIGFGRYXMP-UHFFFAOYSA-N
XLogP1.27
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,5-dimethoxyphenyl)methylamino]propanamide
CID 43402365
ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
(3,5-dimethoxyphenyl)methylcarbamic acid
CID 67370524
N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropanamide
CID 22954105
2-[(3,5-dimethoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61245963
2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 61499464
(2S)-2-[(2-hydroxy-4-methoxyphenyl)methylamino]propanoic acid
CID 11096269
(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 51690896
(2S)-2-(3,5-dimethoxyanilino)propanoic acid
CID 54357232
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601
2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide
CID 81150215

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid (CID 54959230) is 2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid is COc1cc(CNC(C)C(=O)O)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid?
The InChIKey is HKIWLIGFGRYXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(12(14)15)13-7-9-4-10(16-2)6-11(5-9)17-3/h4-6,8,13H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid?
2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 54959230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).