methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate

C15H23NO2 — CID 65298096

IUPACmethyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CC(N)c1cc(C)ccc1C
InChIInChI=1S/C15H23NO2/c1-10-6-7-11(2)12(8-10)13(16)9-15(3,4)14(17)18-5/h6-8,13H,9,16H2,1-5H3
InChIKeyXTKBOJYWEZJAFM-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.89
Rot. Bonds4

About methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate

methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate (PubChem CID 65298096) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate
PubChem CID65298096
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CC(N)c1cc(C)ccc1C
InChIInChI=1S/C15H23NO2/c1-10-6-7-11(2)12(8-10)13(16)9-15(3,4)14(17)18-5/h6-8,13H,9,16H2,1-5H3
InChIKeyXTKBOJYWEZJAFM-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-amino-4-(2,5-dichlorophenyl)-2,2-dimethylbutanoate
CID 65297367
methyl 4-amino-4-(3,5-dimethylthiophen-2-yl)-2,2-dimethylbutanoate
CID 81156054
methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate
CID 64612895
methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116927517
methyl 2-(2,5-dimethylphenyl)-2-(propylamino)acetate
CID 54977746
methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate
CID 65297973
4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid
CID 116938367
methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate
CID 79621644
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244026
ethyl 3-(2,5-dimethylphenoxy)-2,2-dimethylpropanoate
CID 146594255
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate
CID 79628860

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate (CID 65298096) is methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate is COC(=O)C(C)(C)CC(N)c1cc(C)ccc1C.
What is the InChIKey of methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate?
The InChIKey is XTKBOJYWEZJAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-10-6-7-11(2)12(8-10)13(16)9-15(3,4)14(17)18-5/h6-8,13H,9,16H2,1-5H3.
What are the key properties of methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate?
methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate has a molecular weight of 249.35 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate is sourced from PubChem (CID 65298096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).