tert-butyl 5-amino-2,4-dimethylbenzoate

C13H19NO2 — CID 102706046

IUPACtert-butyl 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C13H19NO2/c1-8-6-9(2)11(14)7-10(8)12(15)16-13(3,4)5/h6-7H,14H2,1-5H3
InChIKeyOBFZXACFOLDJEY-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.84
Rot. Bonds1

About tert-butyl 5-amino-2,4-dimethylbenzoate

tert-butyl 5-amino-2,4-dimethylbenzoate (PubChem CID 102706046) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is tert-butyl 5-amino-2,4-dimethylbenzoate.

Molecular Properties

Compound Nametert-butyl 5-amino-2,4-dimethylbenzoate
PubChem CID102706046
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nametert-butyl 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C13H19NO2/c1-8-6-9(2)11(14)7-10(8)12(15)16-13(3,4)5/h6-7H,14H2,1-5H3
InChIKeyOBFZXACFOLDJEY-UHFFFAOYSA-N
XLogP2.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 5-amino-2,4-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 2-amino-5-hydroxybenzoate
CID 61405747
2-methoxyethyl 5-amino-2,4-dimethylbenzoate
CID 104538496
tert-butyl 2,3-diamino-5-methylbenzoate
CID 81443568
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
tert-butyl 3-amino-5-hydroxy-2-methylbenzoate
CID 133056466
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706186
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225
1-cyanoethyl 5-amino-2,4-dimethylbenzoate
CID 104538515
2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-2,4-dimethylbenzoate?
The IUPAC name of tert-butyl 5-amino-2,4-dimethylbenzoate (CID 102706046) is tert-butyl 5-amino-2,4-dimethylbenzoate.
What is the SMILES notation for tert-butyl 5-amino-2,4-dimethylbenzoate?
The canonical SMILES for tert-butyl 5-amino-2,4-dimethylbenzoate is Cc1cc(C)c(C(=O)OC(C)(C)C)cc1N.
What is the InChIKey of tert-butyl 5-amino-2,4-dimethylbenzoate?
The InChIKey is OBFZXACFOLDJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8-6-9(2)11(14)7-10(8)12(15)16-13(3,4)5/h6-7H,14H2,1-5H3.
What are the key properties of tert-butyl 5-amino-2,4-dimethylbenzoate?
tert-butyl 5-amino-2,4-dimethylbenzoate has a molecular weight of 221.30 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-2,4-dimethylbenzoate is sourced from PubChem (CID 102706046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).