methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate

C15H23NO2 — CID 116945983

IUPACmethyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate
SMILESCCC(C(=O)OC)C(N)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H23NO2/c1-6-12(15(17)18-5)14(16)13-10(3)7-9(2)8-11(13)4/h7-8,12,14H,6,16H2,1-5H3
InChIKeyPAMWTGLYDOBNCH-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.81
Rot. Bonds4

About methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate

methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate (PubChem CID 116945983) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate
PubChem CID116945983
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate
SMILESCCC(C(=O)OC)C(N)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H23NO2/c1-6-12(15(17)18-5)14(16)13-10(3)7-9(2)8-11(13)4/h7-8,12,14H,6,16H2,1-5H3
InChIKeyPAMWTGLYDOBNCH-UHFFFAOYSA-N
XLogP2.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 2-(2,4,6-trimethylphenyl)propanedioate
CID 2786932
(1S,2R)-1-amino-3-methyl-1-(2,4,6-trimethylphenyl)pentan-2-ol;hydrochloride
CID 171268351
ethyl 2-amino-2-(2-methoxy-4,6-dimethylphenyl)acetate
CID 3904081
(1S,2S)-1,2-bis(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 11289465
methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate
CID 116960404
ethyl 2,2-bis(2,4,6-trimethylphenyl)acetate
CID 134847476
methyl 2-(dimethylamino)-2-(2,4,6-trimethylphenyl)acetate
CID 116857090
methyl 2-[(2,5-dimethylphenyl)-hydroxymethyl]butanoate
CID 62395439
methyl 4-amino-4-(2,4,6-trimethylphenyl)butanoate
CID 60862319
methyl 2-[amino-(4-ethylphenyl)methyl]butanoate
CID 116945955
dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate
CID 59749621
3-amino-2-methyl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 116938024

Frequently Asked Questions

What is the IUPAC name of methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate?
The IUPAC name of methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate (CID 116945983) is methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate.
What is the SMILES notation for methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate?
The canonical SMILES for methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate is CCC(C(=O)OC)C(N)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate?
The InChIKey is PAMWTGLYDOBNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-6-12(15(17)18-5)14(16)13-10(3)7-9(2)8-11(13)4/h7-8,12,14H,6,16H2,1-5H3.
What are the key properties of methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate?
methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate has a molecular weight of 249.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate is sourced from PubChem (CID 116945983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).