ethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate

C19H22ClNO2 — CID 138970821

IUPACethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc(Cl)c2C(C)(N)CC)cc1
InChIInChI=1S/C19H22ClNO2/c1-4-19(3,21)17-15(7-6-8-16(17)20)13-9-11-14(12-10-13)18(22)23-5-2/h6-12H,4-5,21H2,1-3H3
InChIKeyAVSRGHQPWHUZBA-UHFFFAOYSA-N
MW331.84 g/mol
LogP4.77
Rot. Bonds5

About ethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate

ethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate (PubChem CID 138970821) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is ethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate
PubChem CID138970821
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Nameethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc(Cl)c2C(C)(N)CC)cc1
InChIInChI=1S/C19H22ClNO2/c1-4-19(3,21)17-15(7-6-8-16(17)20)13-9-11-14(12-10-13)18(22)23-5-2/h6-12H,4-5,21H2,1-3H3
InChIKeyAVSRGHQPWHUZBA-UHFFFAOYSA-N
XLogP4.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate?
The IUPAC name of ethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate (CID 138970821) is ethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate?
The canonical SMILES for ethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate is CCOC(=O)c1ccc(-c2cccc(Cl)c2C(C)(N)CC)cc1.
What is the InChIKey of ethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate?
The InChIKey is AVSRGHQPWHUZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2/c1-4-19(3,21)17-15(7-6-8-16(17)20)13-9-11-14(12-10-13)18(22)23-5-2/h6-12H,4-5,21H2,1-3H3.
What are the key properties of ethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate?
ethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate has a molecular weight of 331.84 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-aminobutan-2-yl)-3-chlorophenyl]benzoate is sourced from PubChem (CID 138970821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).