2-(4,5-dimethoxy-2-methylanilino)propanoic acid

C12H17NO4 — CID 66173318

IUPAC2-(4,5-dimethoxy-2-methylanilino)propanoic acid
SMILESCOc1cc(C)c(NC(C)C(=O)O)cc1OC
InChIInChI=1S/C12H17NO4/c1-7-5-10(16-3)11(17-4)6-9(7)13-8(2)12(14)15/h5-6,8,13H,1-4H3,(H,14,15)
InChIKeyMWHPTRICXIBHKV-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.90
Rot. Bonds5

About 2-(4,5-dimethoxy-2-methylanilino)propanoic acid

2-(4,5-dimethoxy-2-methylanilino)propanoic acid (PubChem CID 66173318) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-methylanilino)propanoic acid
PubChem CID66173318
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(4,5-dimethoxy-2-methylanilino)propanoic acid
SMILESCOc1cc(C)c(NC(C)C(=O)O)cc1OC
InChIInChI=1S/C12H17NO4/c1-7-5-10(16-3)11(17-4)6-9(7)13-8(2)12(14)15/h5-6,8,13H,1-4H3,(H,14,15)
InChIKeyMWHPTRICXIBHKV-UHFFFAOYSA-N
XLogP1.90
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate
CID 60666932
(2S)-2-(4,5-dimethoxy-2-methylanilino)-N-ethylpropanamide
CID 9044402
(2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 30377089
2-(4,5-dimethoxy-2-methylanilino)-N-(2-methylphenyl)propanamide
CID 51168758
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,5-dimethoxy-2-methylanilino)propanamide
CID 30376996
(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid
CID 83194866
2-(2,4-dimethylanilino)propanoic acid
CID 13138173
(2S)-2-(4,5-dimethoxy-2-methylanilino)-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11924075
(2R)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)propanamide
CID 54996224
2-(4,5-dimethoxy-2-methylanilino)-N-(4-sulfamoylphenyl)propanamide
CID 47005946
4,5-dimethoxy-N-(1-methoxypropan-2-yl)-2-methylaniline
CID 55086474
2-N-(4,5-dimethoxy-2-methylphenyl)propane-1,2-diamine
CID 103388458

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-methylanilino)propanoic acid?
The IUPAC name of 2-(4,5-dimethoxy-2-methylanilino)propanoic acid (CID 66173318) is 2-(4,5-dimethoxy-2-methylanilino)propanoic acid.
What is the SMILES notation for 2-(4,5-dimethoxy-2-methylanilino)propanoic acid?
The canonical SMILES for 2-(4,5-dimethoxy-2-methylanilino)propanoic acid is COc1cc(C)c(NC(C)C(=O)O)cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-methylanilino)propanoic acid?
The InChIKey is MWHPTRICXIBHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-7-5-10(16-3)11(17-4)6-9(7)13-8(2)12(14)15/h5-6,8,13H,1-4H3,(H,14,15).
What are the key properties of 2-(4,5-dimethoxy-2-methylanilino)propanoic acid?
2-(4,5-dimethoxy-2-methylanilino)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-methylanilino)propanoic acid is sourced from PubChem (CID 66173318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).