methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate

C15H23NO2 — CID 116960404

IUPACmethyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate
SMILESCCC(C(=O)OC)C(NC)c1ccc(C)cc1C
InChIInChI=1S/C15H23NO2/c1-6-12(15(17)18-5)14(16-4)13-8-7-10(2)9-11(13)3/h7-9,12,14,16H,6H2,1-5H3
InChIKeyGQWLIOFXVNDOGQ-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.76
Rot. Bonds5

About methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate

methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate (PubChem CID 116960404) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate
PubChem CID116960404
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate
SMILESCCC(C(=O)OC)C(NC)c1ccc(C)cc1C
InChIInChI=1S/C15H23NO2/c1-6-12(15(17)18-5)14(16-4)13-8-7-10(2)9-11(13)3/h7-9,12,14,16H,6H2,1-5H3
InChIKeyGQWLIOFXVNDOGQ-UHFFFAOYSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate
CID 62395439
methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate
CID 116960444
2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid
CID 116959674
methyl 2-bromo-2-(2,4-dimethylphenyl)acetate
CID 23510843
methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate
CID 116945983
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
methyl 2-[1-(2,4-dimethylphenyl)ethylamino]-4-methylpentanoate
CID 43689048
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
3-amino-3-(2,4-dimethylphenyl)-N'-methylpropanehydrazide
CID 116849645
2-[(2,4-dimethylphenyl)-(methylamino)methyl]-3-methylbutan-1-ol
CID 116960127

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate?
The IUPAC name of methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate (CID 116960404) is methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate.
What is the SMILES notation for methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate?
The canonical SMILES for methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate is CCC(C(=O)OC)C(NC)c1ccc(C)cc1C.
What is the InChIKey of methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate?
The InChIKey is GQWLIOFXVNDOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-6-12(15(17)18-5)14(16-4)13-8-7-10(2)9-11(13)3/h7-9,12,14,16H,6H2,1-5H3.
What are the key properties of methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate?
methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate has a molecular weight of 249.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate is sourced from PubChem (CID 116960404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).