tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate

C20H25NO2 — CID 70963157

IUPACtert-butyl 3-[(4-ethylphenyl)methylamino]benzoate
SMILESCCc1ccc(CNc2cccc(C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C20H25NO2/c1-5-15-9-11-16(12-10-15)14-21-18-8-6-7-17(13-18)19(22)23-20(2,3)4/h6-13,21H,5,14H2,1-4H3
InChIKeyARMRIZIXBLDZQY-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.82
Rot. Bonds5

About tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate

tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate (PubChem CID 70963157) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[(4-ethylphenyl)methylamino]benzoate
PubChem CID70963157
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Nametert-butyl 3-[(4-ethylphenyl)methylamino]benzoate
SMILESCCc1ccc(CNc2cccc(C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C20H25NO2/c1-5-15-9-11-16(12-10-15)14-21-18-8-6-7-17(13-18)19(22)23-20(2,3)4/h6-13,21H,5,14H2,1-4H3
InChIKeyARMRIZIXBLDZQY-UHFFFAOYSA-N
XLogP4.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(ethylamino)benzoate
CID 18375541
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515
tert-butyl 4-(benzylamino)benzoate
CID 67130530
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
tert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate
CID 86815500
3-[(4-ethoxyphenyl)methylamino]benzamide
CID 28650475
tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate
CID 68952622
ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
CID 62121438
N-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methylamino]benzamide
CID 110006542
methyl 3-(pyrimidin-5-ylmethylamino)benzoate
CID 62758580
tert-butyl N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]carbamate
CID 7669388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate?
The IUPAC name of tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate (CID 70963157) is tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate.
What is the SMILES notation for tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate?
The canonical SMILES for tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate is CCc1ccc(CNc2cccc(C(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate?
The InChIKey is ARMRIZIXBLDZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-5-15-9-11-16(12-10-15)14-21-18-8-6-7-17(13-18)19(22)23-20(2,3)4/h6-13,21H,5,14H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate?
tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate has a molecular weight of 311.43 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate is sourced from PubChem (CID 70963157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).