ethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate

C14H21NO3 — CID 65333022

IUPACethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(C)C(C)(C)O
InChIInChI=1S/C14H21NO3/c1-5-18-13(16)11-8-6-7-9-12(11)15-10(2)14(3,4)17/h6-10,15,17H,5H2,1-4H3
InChIKeyHYZCMOBZZWMJPJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.43
Rot. Bonds5

About ethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate

ethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate (PubChem CID 65333022) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate
PubChem CID65333022
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(C)C(C)(C)O
InChIInChI=1S/C14H21NO3/c1-5-18-13(16)11-8-6-7-9-12(11)15-10(2)14(3,4)17/h6-10,15,17H,5H2,1-4H3
InChIKeyHYZCMOBZZWMJPJ-UHFFFAOYSA-N
XLogP2.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate?
The IUPAC name of ethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate (CID 65333022) is ethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate?
The canonical SMILES for ethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate is CCOC(=O)c1ccccc1NC(C)C(C)(C)O.
What is the InChIKey of ethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate?
The InChIKey is HYZCMOBZZWMJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-18-13(16)11-8-6-7-9-12(11)15-10(2)14(3,4)17/h6-10,15,17H,5H2,1-4H3.
What are the key properties of ethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate?
ethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate has a molecular weight of 251.33 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate is sourced from PubChem (CID 65333022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).