methyl 2-(3-tert-butyl-4-methoxyanilino)acetate

C14H21NO3 — CID 115232645

IUPACmethyl 2-(3-tert-butyl-4-methoxyanilino)acetate
SMILESCOC(=O)CNc1ccc(OC)c(C(C)(C)C)c1
InChIInChI=1S/C14H21NO3/c1-14(2,3)11-8-10(6-7-12(11)17-4)15-9-13(16)18-5/h6-8,15H,9H2,1-5H3
InChIKeyRZLNIUGATIFFPX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.58
Rot. Bonds4

About methyl 2-(3-tert-butyl-4-methoxyanilino)acetate

methyl 2-(3-tert-butyl-4-methoxyanilino)acetate (PubChem CID 115232645) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 2-(3-tert-butyl-4-methoxyanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-tert-butyl-4-methoxyanilino)acetate
PubChem CID115232645
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 2-(3-tert-butyl-4-methoxyanilino)acetate
SMILESCOC(=O)CNc1ccc(OC)c(C(C)(C)C)c1
InChIInChI=1S/C14H21NO3/c1-14(2,3)11-8-10(6-7-12(11)17-4)15-9-13(16)18-5/h6-8,15H,9H2,1-5H3
InChIKeyRZLNIUGATIFFPX-UHFFFAOYSA-N
XLogP2.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(3-tert-butyl-4-methoxyanilino)propan-1-ol
CID 115216613
3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline
CID 115214568
4-(3-tert-butyl-4-methoxyanilino)butan-1-ol
CID 115217345
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
methyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115232665
N-(3-tert-butyl-4-methoxyphenyl)-3-cyanopropanamide
CID 115173478
1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile
CID 115241931
4-[(2-methoxy-2-oxoethyl)amino]benzoic acid
CID 898305
methyl 2-(4-amino-3-methylanilino)acetate
CID 43436219
N-(3-tert-butyl-4-methoxyphenyl)-1,3-thiazolidine-4-carboxamide
CID 110792568
2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid
CID 115170243
methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate
CID 110780471

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-tert-butyl-4-methoxyanilino)acetate?
The IUPAC name of methyl 2-(3-tert-butyl-4-methoxyanilino)acetate (CID 115232645) is methyl 2-(3-tert-butyl-4-methoxyanilino)acetate.
What is the SMILES notation for methyl 2-(3-tert-butyl-4-methoxyanilino)acetate?
The canonical SMILES for methyl 2-(3-tert-butyl-4-methoxyanilino)acetate is COC(=O)CNc1ccc(OC)c(C(C)(C)C)c1.
What is the InChIKey of methyl 2-(3-tert-butyl-4-methoxyanilino)acetate?
The InChIKey is RZLNIUGATIFFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)11-8-10(6-7-12(11)17-4)15-9-13(16)18-5/h6-8,15H,9H2,1-5H3.
What are the key properties of methyl 2-(3-tert-butyl-4-methoxyanilino)acetate?
methyl 2-(3-tert-butyl-4-methoxyanilino)acetate has a molecular weight of 251.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-tert-butyl-4-methoxyanilino)acetate is sourced from PubChem (CID 115232645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).