tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate

C19H23NO2 — CID 58148672

IUPACtert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(CCN)cc2)cc1
InChIInChI=1S/C19H23NO2/c1-19(2,3)22-18(21)17-10-8-16(9-11-17)15-6-4-14(5-7-15)12-13-20/h4-11H,12-13,20H2,1-3H3
InChIKeyISCOAORUBIDGOX-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate

tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate (PubChem CID 58148672) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
PubChem CID58148672
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Nametert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2ccc(CCN)cc2)cc1
InChIInChI=1S/C19H23NO2/c1-19(2,3)22-18(21)17-10-8-16(9-11-17)15-6-4-14(5-7-15)12-13-20/h4-11H,12-13,20H2,1-3H3
InChIKeyISCOAORUBIDGOX-UHFFFAOYSA-N
XLogP3.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate
CID 69091237
tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
CID 57370866
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane
CID 143794489
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
tert-butyl 4-(5-oxopentyl)benzoate
CID 10400485
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610
tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate
CID 67188113

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate?
The IUPAC name of tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate (CID 58148672) is tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate.
What is the SMILES notation for tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate?
The canonical SMILES for tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate is CC(C)(C)OC(=O)c1ccc(-c2ccc(CCN)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate?
The InChIKey is ISCOAORUBIDGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-19(2,3)22-18(21)17-10-8-16(9-11-17)15-6-4-14(5-7-15)12-13-20/h4-11H,12-13,20H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate?
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate has a molecular weight of 297.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate is sourced from PubChem (CID 58148672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).