methyl 2-[(N,2,5-trimethylanilino)methyl]butanoate

C15H23NO2 — CID 115253052

IUPACmethyl 2-[(N,2,5-trimethylanilino)methyl]butanoate
SMILESCCC(CN(C)c1cc(C)ccc1C)C(=O)OC
InChIInChI=1S/C15H23NO2/c1-6-13(15(17)18-5)10-16(4)14-9-11(2)7-8-12(14)3/h7-9,13H,6,10H2,1-5H3
InChIKeyUKPKTZALHSDBAB-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.94
Rot. Bonds5

About methyl 2-[(N,2,5-trimethylanilino)methyl]butanoate

methyl 2-[(N,2,5-trimethylanilino)methyl]butanoate (PubChem CID 115253052) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 2-[(N,2,5-trimethylanilino)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(N,2,5-trimethylanilino)methyl]butanoate
PubChem CID115253052
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 2-[(N,2,5-trimethylanilino)methyl]butanoate
SMILESCCC(CN(C)c1cc(C)ccc1C)C(=O)OC
InChIInChI=1S/C15H23NO2/c1-6-13(15(17)18-5)10-16(4)14-9-11(2)7-8-12(14)3/h7-9,13H,6,10H2,1-5H3
InChIKeyUKPKTZALHSDBAB-UHFFFAOYSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(N,3-dimethylanilino)methyl]butanoate
CID 115253087
N-(2,5-dimethylphenyl)-N-methyl-2-(methylaminomethyl)butanamide
CID 115188789
1-(N,2,5-trimethylanilino)propan-2-ol
CID 82112048
methyl 2-[(2,4-dimethylphenyl)methyl]butanoate
CID 116931270
methyl 2-[(4-bromo-N-methylanilino)methyl]butanoate
CID 115253055
methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate
CID 115253064
methyl 2-[[methyl(pyridin-2-yl)amino]methyl]butanoate
CID 115253091
methyl 1-[(N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylate
CID 115247483
3-amino-1-(2,5-dimethylphenyl)-1-methylurea
CID 115192449
2-[(2-methoxy-N,5-dimethylanilino)methyl]butan-1-ol
CID 115250618
2-amino-3-(2-methoxy-N,5-dimethylanilino)propanoic acid
CID 115240536
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(N,2,5-trimethylanilino)methyl]butanoate?
The IUPAC name of methyl 2-[(N,2,5-trimethylanilino)methyl]butanoate (CID 115253052) is methyl 2-[(N,2,5-trimethylanilino)methyl]butanoate.
What is the SMILES notation for methyl 2-[(N,2,5-trimethylanilino)methyl]butanoate?
The canonical SMILES for methyl 2-[(N,2,5-trimethylanilino)methyl]butanoate is CCC(CN(C)c1cc(C)ccc1C)C(=O)OC.
What is the InChIKey of methyl 2-[(N,2,5-trimethylanilino)methyl]butanoate?
The InChIKey is UKPKTZALHSDBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-6-13(15(17)18-5)10-16(4)14-9-11(2)7-8-12(14)3/h7-9,13H,6,10H2,1-5H3.
What are the key properties of methyl 2-[(N,2,5-trimethylanilino)methyl]butanoate?
methyl 2-[(N,2,5-trimethylanilino)methyl]butanoate has a molecular weight of 249.35 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(N,2,5-trimethylanilino)methyl]butanoate is sourced from PubChem (CID 115253052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).