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Methyl 3-(2-tert-butyl-N-methylanilino)propanoate

C15H23NO2 — CID 117029464

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 3-(2-tert-butyl-N-methylanilino)propanoate
SMILESCOC(=O)CCN(C)c1ccccc1C(C)(C)C
InChIInChI=1S/C15H23NO2/c1-15(2,3)12-8-6-7-9-13(12)16(4)11-10-14(17)18-5/h6-9H,10-11H2,1-5H3
InChIKeyVIYWKYSBWLMTCB-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.98
Rot. Bonds4

About Methyl 3-(2-tert-butyl-N-methylanilino)propanoate

Methyl 3-(2-tert-butyl-N-methylanilino)propanoate (PubChem CID 117029464) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 3-(2-tert-butyl-N-methylanilino)propanoate.

Molecular Properties

Compound NameMethyl 3-(2-tert-butyl-N-methylanilino)propanoate
PubChem CID117029464
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 3-(2-tert-butyl-N-methylanilino)propanoate
SMILESCOC(=O)CCN(C)c1ccccc1C(C)(C)C
InChIInChI=1S/C15H23NO2/c1-15(2,3)12-8-6-7-9-13(12)16(4)11-10-14(17)18-5/h6-9H,10-11H2,1-5H3
InChIKeyVIYWKYSBWLMTCB-UHFFFAOYSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Methyl 3-(2-tert-butyl-N-methylanilino)propanoate?
The IUPAC name of Methyl 3-(2-tert-butyl-N-methylanilino)propanoate (CID 117029464) is methyl 3-(2-tert-butyl-N-methylanilino)propanoate.
What is the SMILES notation for Methyl 3-(2-tert-butyl-N-methylanilino)propanoate?
The canonical SMILES for Methyl 3-(2-tert-butyl-N-methylanilino)propanoate is COC(=O)CCN(C)c1ccccc1C(C)(C)C.
What is the InChIKey of Methyl 3-(2-tert-butyl-N-methylanilino)propanoate?
The InChIKey is VIYWKYSBWLMTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-15(2,3)12-8-6-7-9-13(12)16(4)11-10-14(17)18-5/h6-9H,10-11H2,1-5H3.
What are the key properties of Methyl 3-(2-tert-butyl-N-methylanilino)propanoate?
Methyl 3-(2-tert-butyl-N-methylanilino)propanoate has a molecular weight of 249.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-(2-tert-butyl-N-methylanilino)propanoate is sourced from PubChem (CID 117029464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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