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

C15H23NO2 — CID 117029464

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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Related Compounds

methyl 3-(N-methyl-2-propan-2-yloxyanilino)propanoate
CID 117029474
1-(2-tert-butyl-N-methylanilino)propan-2-one
CID 117029491
methyl 3-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 62004487
methyl 3-(N,2,3,4-tetramethylanilino)propanoate
CID 115232358
methyl 4-(2-tert-butylphenyl)butanoate
CID 158714084
(2-tert-butylphenyl)-methylcarbamic acid
CID 142882517
2,6-ditert-butylphenol;methyl propanoate
CID 174866169
methyl 3-(N-acetyl-2-methylanilino)propanoate
CID 75507009
hydrazinyl 3-(2-fluoro-N-methylanilino)propanoate
CID 66336754
methyl 3-[[2-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]propanoate
CID 71683330
ethyl 3-(2-ethylsulfonyl-N-methylanilino)propanoate
CID 62007156
methyl 3-(N-ethyl-2-ethylsulfonylanilino)propanoate
CID 62004581

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).