ethyl 4-(4-aminophenyl)-2-phenylbutanoate

C18H21NO2 — CID 53238118

IUPACethyl 4-(4-aminophenyl)-2-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccc(N)cc1)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-2-21-18(20)17(15-6-4-3-5-7-15)13-10-14-8-11-16(19)12-9-14/h3-9,11-12,17H,2,10,13,19H2,1H3
InChIKeyYGGQJVKNEPLKQJ-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.55
Rot. Bonds6

About ethyl 4-(4-aminophenyl)-2-phenylbutanoate

ethyl 4-(4-aminophenyl)-2-phenylbutanoate (PubChem CID 53238118) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl 4-(4-aminophenyl)-2-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-(4-aminophenyl)-2-phenylbutanoate
PubChem CID53238118
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Nameethyl 4-(4-aminophenyl)-2-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccc(N)cc1)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-2-21-18(20)17(15-6-4-3-5-7-15)13-10-14-8-11-16(19)12-9-14/h3-9,11-12,17H,2,10,13,19H2,1H3
InChIKeyYGGQJVKNEPLKQJ-UHFFFAOYSA-N
XLogP3.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 4-(4-aminophenyl)-2-phenylbutanoate 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-(4-aminophenyl)-2-phenylbutanoate?
The IUPAC name of ethyl 4-(4-aminophenyl)-2-phenylbutanoate (CID 53238118) is ethyl 4-(4-aminophenyl)-2-phenylbutanoate.
What is the SMILES notation for ethyl 4-(4-aminophenyl)-2-phenylbutanoate?
The canonical SMILES for ethyl 4-(4-aminophenyl)-2-phenylbutanoate is CCOC(=O)C(CCc1ccc(N)cc1)c1ccccc1.
What is the InChIKey of ethyl 4-(4-aminophenyl)-2-phenylbutanoate?
The InChIKey is YGGQJVKNEPLKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-2-21-18(20)17(15-6-4-3-5-7-15)13-10-14-8-11-16(19)12-9-14/h3-9,11-12,17H,2,10,13,19H2,1H3.
What are the key properties of ethyl 4-(4-aminophenyl)-2-phenylbutanoate?
ethyl 4-(4-aminophenyl)-2-phenylbutanoate has a molecular weight of 283.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-aminophenyl)-2-phenylbutanoate is sourced from PubChem (CID 53238118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).