ethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate

C19H23NO3 — CID 22147767

IUPACethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(CC(C)(C)N)cc2)cc1
InChIInChI=1S/C19H23NO3/c1-4-22-18(21)15-7-11-17(12-8-15)23-16-9-5-14(6-10-16)13-19(2,3)20/h5-12H,4,13,20H2,1-3H3
InChIKeyDEVSWOQDEKZHMZ-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.94
Rot. Bonds6

About ethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate

ethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate (PubChem CID 22147767) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate
PubChem CID22147767
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Nameethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(CC(C)(C)N)cc2)cc1
InChIInChI=1S/C19H23NO3/c1-4-22-18(21)15-7-11-17(12-8-15)23-16-9-5-14(6-10-16)13-19(2,3)20/h5-12H,4,13,20H2,1-3H3
InChIKeyDEVSWOQDEKZHMZ-UHFFFAOYSA-N
XLogP3.94
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

ethyl 4-[4-(aminomethyl)phenoxy]benzoate
CID 66585359
ethyl 4-[4-(2-ethoxy-2-oxoethyl)phenoxy]benzoate
CID 132581911
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
ethyl 4-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353221
ethyl 4-[(4-aminophenoxy)methyl]benzoate
CID 39109130
ethyl 4-aminobenzoate
CID 2337
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
ethyl 4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 11289003
ethyl 4-(4,4-dimethylpentyl)benzoate
CID 59479842
ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate
CID 67947952

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate?
The IUPAC name of ethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate (CID 22147767) is ethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate.
What is the SMILES notation for ethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate?
The canonical SMILES for ethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate is CCOC(=O)c1ccc(Oc2ccc(CC(C)(C)N)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate?
The InChIKey is DEVSWOQDEKZHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-4-22-18(21)15-7-11-17(12-8-15)23-16-9-5-14(6-10-16)13-19(2,3)20/h5-12H,4,13,20H2,1-3H3.
What are the key properties of ethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate?
ethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate has a molecular weight of 313.40 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-amino-2-methylpropyl)phenoxy]benzoate is sourced from PubChem (CID 22147767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).