ethyl 3-amino-5-tert-butylbenzoate

C13H19NO2 — CID 66733097

IUPACethyl 3-amino-5-tert-butylbenzoate
SMILESCCOC(=O)c1cc(N)cc(C(C)(C)C)c1
InChIInChI=1S/C13H19NO2/c1-5-16-12(15)9-6-10(13(2,3)4)8-11(14)7-9/h6-8H,5,14H2,1-4H3
InChIKeyIPXMJCNBQQQYBM-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.74
Rot. Bonds2

About ethyl 3-amino-5-tert-butylbenzoate

ethyl 3-amino-5-tert-butylbenzoate (PubChem CID 66733097) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethyl 3-amino-5-tert-butylbenzoate.

Molecular Properties

Compound Nameethyl 3-amino-5-tert-butylbenzoate
PubChem CID66733097
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethyl 3-amino-5-tert-butylbenzoate
SMILESCCOC(=O)c1cc(N)cc(C(C)(C)C)c1
InChIInChI=1S/C13H19NO2/c1-5-16-12(15)9-6-10(13(2,3)4)8-11(14)7-9/h6-8H,5,14H2,1-4H3
InChIKeyIPXMJCNBQQQYBM-UHFFFAOYSA-N
XLogP2.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-5-ethoxybenzoate
CID 58424919
propyl 3,5-ditert-butylbenzoate
CID 70182189
ethyl 3-amino-5-ethylsulfanylbenzoate
CID 69357378
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658
ethyl 4-aminobenzoate
CID 2337
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
diethyl 5-azidobenzene-1,3-dicarboxylate
CID 21327938
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
ethyl 3-[(1R)-1-ethoxy-1-iodoethyl]-5-fluorobenzoate
CID 164526858

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-tert-butylbenzoate?
The IUPAC name of ethyl 3-amino-5-tert-butylbenzoate (CID 66733097) is ethyl 3-amino-5-tert-butylbenzoate.
What is the SMILES notation for ethyl 3-amino-5-tert-butylbenzoate?
The canonical SMILES for ethyl 3-amino-5-tert-butylbenzoate is CCOC(=O)c1cc(N)cc(C(C)(C)C)c1.
What is the InChIKey of ethyl 3-amino-5-tert-butylbenzoate?
The InChIKey is IPXMJCNBQQQYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-16-12(15)9-6-10(13(2,3)4)8-11(14)7-9/h6-8H,5,14H2,1-4H3.
What are the key properties of ethyl 3-amino-5-tert-butylbenzoate?
ethyl 3-amino-5-tert-butylbenzoate has a molecular weight of 221.30 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-tert-butylbenzoate is sourced from PubChem (CID 66733097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).