tert-butyl 3-(ethylamino)benzoate

C13H19NO2 — CID 18375541

IUPACtert-butyl 3-(ethylamino)benzoate
SMILESCCNc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H19NO2/c1-5-14-11-8-6-7-10(9-11)12(15)16-13(2,3)4/h6-9,14H,5H2,1-4H3
InChIKeyXAVGDKWUKRJFPO-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.07
Rot. Bonds3

About tert-butyl 3-(ethylamino)benzoate

tert-butyl 3-(ethylamino)benzoate (PubChem CID 18375541) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is tert-butyl 3-(ethylamino)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(ethylamino)benzoate
PubChem CID18375541
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nametert-butyl 3-(ethylamino)benzoate
SMILESCCNc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H19NO2/c1-5-14-11-8-6-7-10(9-11)12(15)16-13(2,3)4/h6-9,14H,5H2,1-4H3
InChIKeyXAVGDKWUKRJFPO-UHFFFAOYSA-N
XLogP3.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate
CID 70963157
prop-2-ynyl 3-(ethylamino)benzoate
CID 82534182
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate
CID 68952622
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
CID 168606601
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
tert-butyl 3-(2-trimethylsilylethylsulfonylamino)benzoate
CID 25001347
tert-butyl 3-iodobenzoate
CID 18386959
ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
3-(ethylamino)-N-propylbenzamide
CID 43676038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(ethylamino)benzoate?
The IUPAC name of tert-butyl 3-(ethylamino)benzoate (CID 18375541) is tert-butyl 3-(ethylamino)benzoate.
What is the SMILES notation for tert-butyl 3-(ethylamino)benzoate?
The canonical SMILES for tert-butyl 3-(ethylamino)benzoate is CCNc1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-(ethylamino)benzoate?
The InChIKey is XAVGDKWUKRJFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-14-11-8-6-7-10(9-11)12(15)16-13(2,3)4/h6-9,14H,5H2,1-4H3.
What are the key properties of tert-butyl 3-(ethylamino)benzoate?
tert-butyl 3-(ethylamino)benzoate has a molecular weight of 221.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(ethylamino)benzoate is sourced from PubChem (CID 18375541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).