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

C13H17Cl2NO2 — CID 65297367

IUPACmethyl 4-amino-4-(2,5-dichlorophenyl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CC(N)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-13(2,12(17)18-3)7-11(16)9-6-8(14)4-5-10(9)15/h4-6,11H,7,16H2,1-3H3
InChIKeyUWXGCVAMCGEPGB-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.58
Rot. Bonds4

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

methyl 4-amino-4-(2,5-dichlorophenyl)-2,2-dimethylbutanoate (PubChem CID 65297367) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is methyl 4-amino-4-(2,5-dichlorophenyl)-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-(2,5-dichlorophenyl)-2,2-dimethylbutanoate
PubChem CID65297367
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Namemethyl 4-amino-4-(2,5-dichlorophenyl)-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CC(N)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-13(2,12(17)18-3)7-11(16)9-6-8(14)4-5-10(9)15/h4-6,11H,7,16H2,1-3H3
InChIKeyUWXGCVAMCGEPGB-UHFFFAOYSA-N
XLogP3.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate
CID 65298096
methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate
CID 79624639
methyl 2-amino-2-(2,5-dichlorophenyl)acetate;hydrochloride
CID 162344729
methyl 5-amino-5-(2,4-dichlorophenyl)-3,3-dimethylpentanoate
CID 62933676
1-(2,5-dichlorophenyl)-3-methoxypropan-1-amine
CID 62790378
methyl 4-amino-4-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,2-dimethylbutanoate
CID 65297973
(1S)-1-(2,5-dichlorophenyl)propan-1-amine
CID 26342063
2-amino-N-[1-(2,5-dichlorophenyl)ethyl]-3-methoxypropanamide
CID 120985367
1-(2,5-dichlorophenyl)-3-methoxy-3-methylbutan-1-ol
CID 103027501
methyl 2-amino-3-(2,5-dichlorophenoxy)propanoate
CID 116820903
methyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171240640
methyl 3-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylpropanoate
CID 79630126

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-(2,5-dichlorophenyl)-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-amino-4-(2,5-dichlorophenyl)-2,2-dimethylbutanoate (CID 65297367) is methyl 4-amino-4-(2,5-dichlorophenyl)-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-amino-4-(2,5-dichlorophenyl)-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-amino-4-(2,5-dichlorophenyl)-2,2-dimethylbutanoate is COC(=O)C(C)(C)CC(N)c1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 4-amino-4-(2,5-dichlorophenyl)-2,2-dimethylbutanoate?
The InChIKey is UWXGCVAMCGEPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-13(2,12(17)18-3)7-11(16)9-6-8(14)4-5-10(9)15/h4-6,11H,7,16H2,1-3H3.
What are the key properties of methyl 4-amino-4-(2,5-dichlorophenyl)-2,2-dimethylbutanoate?
methyl 4-amino-4-(2,5-dichlorophenyl)-2,2-dimethylbutanoate has a molecular weight of 290.19 g/mol, XLogP of 3.58, 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-dichlorophenyl)-2,2-dimethylbutanoate is sourced from PubChem (CID 65297367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).