methyl 3-(4-methoxy-2-methylanilino)butanoate

C13H19NO3 — CID 62873162

IUPACmethyl 3-(4-methoxy-2-methylanilino)butanoate
SMILESCOC(=O)CC(C)Nc1ccc(OC)cc1C
InChIInChI=1S/C13H19NO3/c1-9-7-11(16-3)5-6-12(9)14-10(2)8-13(15)17-4/h5-7,10,14H,8H2,1-4H3
InChIKeyNTRZCNDBKSIVHJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.37
Rot. Bonds5

About methyl 3-(4-methoxy-2-methylanilino)butanoate

methyl 3-(4-methoxy-2-methylanilino)butanoate (PubChem CID 62873162) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 3-(4-methoxy-2-methylanilino)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-methoxy-2-methylanilino)butanoate
PubChem CID62873162
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 3-(4-methoxy-2-methylanilino)butanoate
SMILESCOC(=O)CC(C)Nc1ccc(OC)cc1C
InChIInChI=1S/C13H19NO3/c1-9-7-11(16-3)5-6-12(9)14-10(2)8-13(15)17-4/h5-7,10,14H,8H2,1-4H3
InChIKeyNTRZCNDBKSIVHJ-UHFFFAOYSA-N
XLogP2.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
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 3-(2-methoxy-5-methylanilino)butanoate
CID 43536710
methyl 3-(3,5-dimethoxyanilino)butanoate
CID 43536667
methyl 3-(2,3-dimethylanilino)butanoate
CID 43536788
4-methoxy-2-methyl-N-[(2S)-3-methylbutan-2-yl]aniline
CID 94885289
ethyl 2-(4-methoxy-2-methylanilino)pentanoate
CID 78964712
1-(4-methoxy-2-methylphenyl)-3-propan-2-ylurea
CID 115606016
propan-2-yl N-(4-methoxy-2-methylphenyl)carbamate
CID 116655687
N-(4-methoxy-2-methylphenyl)-2-sulfanylpropanamide
CID 107028771
N-but-3-en-2-yl-4-methoxy-2-methylaniline
CID 107906934
methyl 5-[1-(4-methoxy-2-methylanilino)ethyl]furan-2-carboxylate
CID 103249389
N-(4-methoxy-2-methylphenyl)-3-oxobutanamide
CID 20565334
2-methoxy-N-(4-methoxy-2-methylphenyl)acetamide
CID 62948733

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxy-2-methylanilino)butanoate?
The IUPAC name of methyl 3-(4-methoxy-2-methylanilino)butanoate (CID 62873162) is methyl 3-(4-methoxy-2-methylanilino)butanoate.
What is the SMILES notation for methyl 3-(4-methoxy-2-methylanilino)butanoate?
The canonical SMILES for methyl 3-(4-methoxy-2-methylanilino)butanoate is COC(=O)CC(C)Nc1ccc(OC)cc1C.
What is the InChIKey of methyl 3-(4-methoxy-2-methylanilino)butanoate?
The InChIKey is NTRZCNDBKSIVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-7-11(16-3)5-6-12(9)14-10(2)8-13(15)17-4/h5-7,10,14H,8H2,1-4H3.
What are the key properties of methyl 3-(4-methoxy-2-methylanilino)butanoate?
methyl 3-(4-methoxy-2-methylanilino)butanoate has a molecular weight of 237.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxy-2-methylanilino)butanoate is sourced from PubChem (CID 62873162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).