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

C12H17NO4 — CID 43112090

IUPAC3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1ccc(OC)c(CNCCC(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-16-10-3-4-11(17-2)9(7-10)8-13-6-5-12(14)15/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyLCBPMDQYIDQYLR-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.27
Rot. Bonds7

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

3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid (PubChem CID 43112090) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
PubChem CID43112090
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1ccc(OC)c(CNCCC(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-16-10-3-4-11(17-2)9(7-10)8-13-6-5-12(14)15/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyLCBPMDQYIDQYLR-UHFFFAOYSA-N
XLogP1.27
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-dimethoxyphenyl)methylamino]acetic acid
CID 43135095
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
methyl 3-[(2,4-dimethoxyphenyl)methylamino]propanoate
CID 11844508
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one
CID 115235884
6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287183
6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287390
3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid
CID 98784083
4-[2-[(2,5-dimethoxyphenyl)methylamino]ethyl]phenol
CID 61239059
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid
CID 115218601
(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 51690896
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid;ethane;methanol
CID 170597186

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid (CID 43112090) is 3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid is COc1ccc(OC)c(CNCCC(=O)O)c1.
What is the InChIKey of 3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid?
The InChIKey is LCBPMDQYIDQYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-16-10-3-4-11(17-2)9(7-10)8-13-6-5-12(14)15/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15).
What are the key properties of 3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid?
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 43112090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).