ethyl 3-amino-4-(tert-butylamino)benzoate

C13H20N2O2 — CID 11310913

IUPACethyl 3-amino-4-(tert-butylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C)(C)C)c(N)c1
InChIInChI=1S/C13H20N2O2/c1-5-17-12(16)9-6-7-11(10(14)8-9)15-13(2,3)4/h6-8,15H,5,14H2,1-4H3
InChIKeyDHHDJDSBLWTIQL-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.66
Rot. Bonds3

About ethyl 3-amino-4-(tert-butylamino)benzoate

ethyl 3-amino-4-(tert-butylamino)benzoate (PubChem CID 11310913) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 3-amino-4-(tert-butylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(tert-butylamino)benzoate
PubChem CID11310913
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl 3-amino-4-(tert-butylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C)(C)C)c(N)c1
InChIInChI=1S/C13H20N2O2/c1-5-17-12(16)9-6-7-11(10(14)8-9)15-13(2,3)4/h6-8,15H,5,14H2,1-4H3
InChIKeyDHHDJDSBLWTIQL-UHFFFAOYSA-N
XLogP2.66
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-amino-4-(tert-butylamino)benzoate 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

ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
CID 115521859
ethyl 3-amino-4-(2-ethoxyethylamino)benzoate
CID 61313836
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466
ethyl 3-amino-4-(piperidin-1-ylamino)benzoate
CID 83023669
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
ethyl 3-amino-4-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240798
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 3-amino-4-(3,5-difluoroanilino)benzoate
CID 61306739
ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate
CID 63963972
ethyl 3-amino-4-[(4,5-dimethylthiophen-2-yl)methylamino]benzoate
CID 65245847

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(tert-butylamino)benzoate?
The IUPAC name of ethyl 3-amino-4-(tert-butylamino)benzoate (CID 11310913) is ethyl 3-amino-4-(tert-butylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(tert-butylamino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(tert-butylamino)benzoate is CCOC(=O)c1ccc(NC(C)(C)C)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(tert-butylamino)benzoate?
The InChIKey is DHHDJDSBLWTIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-17-12(16)9-6-7-11(10(14)8-9)15-13(2,3)4/h6-8,15H,5,14H2,1-4H3.
What are the key properties of ethyl 3-amino-4-(tert-butylamino)benzoate?
ethyl 3-amino-4-(tert-butylamino)benzoate has a molecular weight of 236.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(tert-butylamino)benzoate is sourced from PubChem (CID 11310913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).