methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate

C12H18N2O4 — CID 83001699

IUPACmethyl 3-(2-amino-4,5-dimethoxyanilino)propanoate
SMILESCOC(=O)CCNc1cc(OC)c(OC)cc1N
InChIInChI=1S/C12H18N2O4/c1-16-10-6-8(13)9(7-11(10)17-2)14-5-4-12(15)18-3/h6-7,14H,4-5,13H2,1-3H3
InChIKeyGXLGZQWGJSTJHR-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.26
Rot. Bonds6

About methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate

methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate (PubChem CID 83001699) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-4,5-dimethoxyanilino)propanoate
PubChem CID83001699
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 3-(2-amino-4,5-dimethoxyanilino)propanoate
SMILESCOC(=O)CCNc1cc(OC)c(OC)cc1N
InChIInChI=1S/C12H18N2O4/c1-16-10-6-8(13)9(7-11(10)17-2)14-5-4-12(15)18-3/h6-7,14H,4-5,13H2,1-3H3
InChIKeyGXLGZQWGJSTJHR-UHFFFAOYSA-N
XLogP1.26
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-amino-4,5-dimethoxyanilino)acetate
CID 83001432
2-(2-amino-4,5-dimethoxyanilino)acetamide
CID 83001750
3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylpropanamide
CID 106275255
methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate
CID 115554656
methyl N-(2-amino-4,5-dimethoxyphenyl)carbamate
CID 43551388
methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate
CID 82999985
4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
CID 83001770
methyl 3-(2-amino-3,5-difluoroanilino)propanoate
CID 115506688
methyl 3-(3-amino-4-methylanilino)propanoate
CID 62911969
methyl 3-(5-acetamido-4-amino-2-methoxy-N-methylanilino)propanoate
CID 155150487
methyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate
CID 21484835
methyl 3-(2,5-dimethylanilino)propanoate
CID 12999019

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate?
The IUPAC name of methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate (CID 83001699) is methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate.
What is the SMILES notation for methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate?
The canonical SMILES for methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate is COC(=O)CCNc1cc(OC)c(OC)cc1N.
What is the InChIKey of methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate?
The InChIKey is GXLGZQWGJSTJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-16-10-6-8(13)9(7-11(10)17-2)14-5-4-12(15)18-3/h6-7,14H,4-5,13H2,1-3H3.
What are the key properties of methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate?
methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate has a molecular weight of 254.29 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate is sourced from PubChem (CID 83001699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).