methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate

C13H19NO4 — CID 79849072

IUPACmethyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate
SMILESCOC(=O)CC(C)(N)c1ccc(OC)cc1OC
InChIInChI=1S/C13H19NO4/c1-13(14,8-12(15)18-4)10-6-5-9(16-2)7-11(10)17-3/h5-7H,8,14H2,1-4H3
InChIKeyDFLUYVFGWNDXIZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.44
Rot. Bonds5

About methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate

methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate (PubChem CID 79849072) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate
PubChem CID79849072
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate
SMILESCOC(=O)CC(C)(N)c1ccc(OC)cc1OC
InChIInChI=1S/C13H19NO4/c1-13(14,8-12(15)18-4)10-6-5-9(16-2)7-11(10)17-3/h5-7H,8,14H2,1-4H3
InChIKeyDFLUYVFGWNDXIZ-UHFFFAOYSA-N
XLogP1.44
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate 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

methyl 3-amino-3-(4-methoxyphenyl)butanoate
CID 79848680
2-(2,4-dimethoxyphenyl)-1-methoxypropan-2-amine
CID 62801794
2-(2,4-dimethoxyphenyl)-2-hydroxypropanamide
CID 62215379
ethyl 3-(2,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62397793
methyl 3-(2,4-dimethoxyphenyl)-3-hydroxy-2-methylbutanoate
CID 62393818
methyl 4-amino-3-(2,5-dimethoxyphenyl)-3-methylhexanoate
CID 66098150
ethyl 4-(2,4-dimethoxyphenyl)-4-hydroxypentanoate
CID 66322325
methyl 3-(2,5-dimethoxyphenyl)-3-(propylamino)butanoate
CID 65236015
2-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 82713060
1-(1-chloro-2-methylpropan-2-yl)-2,4-dimethoxybenzene
CID 82081448
(2R)-2-(2,4-dimethoxyphenyl)pentan-2-ol
CID 97048528
methyl 3-amino-3-naphthalen-1-ylbutanoate
CID 79849227

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate?
The IUPAC name of methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate (CID 79849072) is methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate.
What is the SMILES notation for methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate?
The canonical SMILES for methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate is COC(=O)CC(C)(N)c1ccc(OC)cc1OC.
What is the InChIKey of methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate?
The InChIKey is DFLUYVFGWNDXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(14,8-12(15)18-4)10-6-5-9(16-2)7-11(10)17-3/h5-7H,8,14H2,1-4H3.
What are the key properties of methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate?
methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate has a molecular weight of 253.30 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate is sourced from PubChem (CID 79849072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).