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

C19H23NO3 — CID 69091237

IUPACtert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Oc2ccc(CCN)cc2)cc1
InChIInChI=1S/C19H23NO3/c1-19(2,3)23-18(21)15-6-10-17(11-7-15)22-16-8-4-14(5-9-16)12-13-20/h4-11H,12-13,20H2,1-3H3
InChIKeyXESFHNONKHLAHE-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.94
Rot. Bonds5

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

tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate (PubChem CID 69091237) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate
PubChem CID69091237
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Nametert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Oc2ccc(CCN)cc2)cc1
InChIInChI=1S/C19H23NO3/c1-19(2,3)23-18(21)15-6-10-17(11-7-15)22-16-8-4-14(5-9-16)12-13-20/h4-11H,12-13,20H2,1-3H3
InChIKeyXESFHNONKHLAHE-UHFFFAOYSA-N
XLogP3.94
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
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-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
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
2-[4-(4-methylphenoxy)phenyl]ethanamine
CID 20985599
2-[4-(4-methylsulfanylphenoxy)phenyl]ethanamine
CID 63801985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate?
The IUPAC name of tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate (CID 69091237) is tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate.
What is the SMILES notation for tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate?
The canonical SMILES for tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate is CC(C)(C)OC(=O)c1ccc(Oc2ccc(CCN)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate?
The InChIKey is XESFHNONKHLAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-19(2,3)23-18(21)15-6-10-17(11-7-15)22-16-8-4-14(5-9-16)12-13-20/h4-11H,12-13,20H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate?
tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate has a molecular weight of 313.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate is sourced from PubChem (CID 69091237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).