tert-butyl 2-(3-chloro-2-methylanilino)acetate

C13H18ClNO2 — CID 60679121

IUPACtert-butyl 2-(3-chloro-2-methylanilino)acetate
SMILESCc1c(Cl)cccc1NCC(=O)OC(C)(C)C
InChIInChI=1S/C13H18ClNO2/c1-9-10(14)6-5-7-11(9)15-8-12(16)17-13(2,3)4/h5-7,15H,8H2,1-4H3
InChIKeySEURICVPJOLPRG-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl 2-(3-chloro-2-methylanilino)acetate

tert-butyl 2-(3-chloro-2-methylanilino)acetate (PubChem CID 60679121) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is tert-butyl 2-(3-chloro-2-methylanilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-chloro-2-methylanilino)acetate
PubChem CID60679121
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Nametert-butyl 2-(3-chloro-2-methylanilino)acetate
SMILESCc1c(Cl)cccc1NCC(=O)OC(C)(C)C
InChIInChI=1S/C13H18ClNO2/c1-9-10(14)6-5-7-11(9)15-8-12(16)17-13(2,3)4/h5-7,15H,8H2,1-4H3
InChIKeySEURICVPJOLPRG-UHFFFAOYSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(3-chloro-2-methylanilino)ethyl]carbamate
CID 112702215
butyl 2-(3-chloro-2-methylanilino)acetate
CID 54917755
N-(tert-butylcarbamoyl)-2-(3-chloro-2-methylanilino)acetamide
CID 26507318
N-(2-tert-butylphenyl)-2-(3-chloro-2-methylanilino)acetamide
CID 109008221
tert-butyl 2-[(2-chlorobenzoyl)amino]acetate
CID 78966461
N-[3-[[2-(3-chloro-2-methylanilino)acetyl]amino]-2-methylphenyl]propanamide
CID 54814911
N-(3-chloro-2-methylphenyl)-2-(2,3-dichloroanilino)acetamide
CID 33162844
N-(3-chloro-2-methylphenyl)-2-(2-fluoroanilino)acetamide
CID 2604427
2-(3-chloro-2-methylanilino)-N-(2-fluorophenyl)acetamide
CID 9099260
N-[4-[[2-(3-chloro-2-methylanilino)acetyl]amino]phenyl]propanamide
CID 54815126
tert-butyl 2-(2-bromo-5-chloro-4-methylanilino)acetate
CID 113445471
methyl 6-(3-chloro-2-methylanilino)hexanoate
CID 82538903

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloro-2-methylanilino)acetate?
The IUPAC name of tert-butyl 2-(3-chloro-2-methylanilino)acetate (CID 60679121) is tert-butyl 2-(3-chloro-2-methylanilino)acetate.
What is the SMILES notation for tert-butyl 2-(3-chloro-2-methylanilino)acetate?
The canonical SMILES for tert-butyl 2-(3-chloro-2-methylanilino)acetate is Cc1c(Cl)cccc1NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-chloro-2-methylanilino)acetate?
The InChIKey is SEURICVPJOLPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9-10(14)6-5-7-11(9)15-8-12(16)17-13(2,3)4/h5-7,15H,8H2,1-4H3.
What are the key properties of tert-butyl 2-(3-chloro-2-methylanilino)acetate?
tert-butyl 2-(3-chloro-2-methylanilino)acetate has a molecular weight of 255.74 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloro-2-methylanilino)acetate is sourced from PubChem (CID 60679121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).