methyl 2-anilino-3-methylbutanoate

C12H17NO2 — CID 61317491

IUPACmethyl 2-anilino-3-methylbutanoate
SMILESCOC(=O)C(Nc1ccccc1)C(C)C
InChIInChI=1S/C12H17NO2/c1-9(2)11(12(14)15-3)13-10-7-5-4-6-8-10/h4-9,11,13H,1-3H3
InChIKeyIVVVXRUYXUQIHQ-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.30
Rot. Bonds4

About methyl 2-anilino-3-methylbutanoate

methyl 2-anilino-3-methylbutanoate (PubChem CID 61317491) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 2-anilino-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-anilino-3-methylbutanoate
PubChem CID61317491
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 2-anilino-3-methylbutanoate
SMILESCOC(=O)C(Nc1ccccc1)C(C)C
InChIInChI=1S/C12H17NO2/c1-9(2)11(12(14)15-3)13-10-7-5-4-6-8-10/h4-9,11,13H,1-3H3
InChIKeyIVVVXRUYXUQIHQ-UHFFFAOYSA-N
XLogP2.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-anilino-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-anilino-3-methylbutanoate?
The IUPAC name of methyl 2-anilino-3-methylbutanoate (CID 61317491) is methyl 2-anilino-3-methylbutanoate.
What is the SMILES notation for methyl 2-anilino-3-methylbutanoate?
The canonical SMILES for methyl 2-anilino-3-methylbutanoate is COC(=O)C(Nc1ccccc1)C(C)C.
What is the InChIKey of methyl 2-anilino-3-methylbutanoate?
The InChIKey is IVVVXRUYXUQIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(2)11(12(14)15-3)13-10-7-5-4-6-8-10/h4-9,11,13H,1-3H3.
What are the key properties of methyl 2-anilino-3-methylbutanoate?
methyl 2-anilino-3-methylbutanoate has a molecular weight of 207.27 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilino-3-methylbutanoate is sourced from PubChem (CID 61317491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).