[(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate

C18H23BN2O2 — CID 58414196

IUPAC[(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate
SMILESCCc1ccc(B(OC(=O)C(N)CCN)c2ccccc2)cc1
InChIInChI=1S/C18H23BN2O2/c1-2-14-8-10-16(11-9-14)19(15-6-4-3-5-7-15)23-18(22)17(21)12-13-20/h3-11,17H,2,12-13,20-21H2,1H3
InChIKeyIIJOBRXINRUEQM-UHFFFAOYSA-N
MW310.21 g/mol
LogP0.57
Rot. Bonds7

About [(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate

[(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate (PubChem CID 58414196) has the molecular formula C18H23BN2O2 and a molecular weight of 310.21 g/mol. Its IUPAC name is [(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate.

Molecular Properties

Compound Name[(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate
PubChem CID58414196
Molecular FormulaC18H23BN2O2
Molecular Weight310.21 g/mol
Exact Mass310.19
IUPAC Name[(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate
SMILESCCc1ccc(B(OC(=O)C(N)CCN)c2ccccc2)cc1
InChIInChI=1S/C18H23BN2O2/c1-2-14-8-10-16(11-9-14)19(15-6-4-3-5-7-15)23-18(22)17(21)12-13-20/h3-11,17H,2,12-13,20-21H2,1H3
InChIKeyIIJOBRXINRUEQM-UHFFFAOYSA-N
XLogP0.57
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate 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 [(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate?
The IUPAC name of [(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate (CID 58414196) is [(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate.
What is the SMILES notation for [(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate?
The canonical SMILES for [(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate is CCc1ccc(B(OC(=O)C(N)CCN)c2ccccc2)cc1.
What is the InChIKey of [(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate?
The InChIKey is IIJOBRXINRUEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O2/c1-2-14-8-10-16(11-9-14)19(15-6-4-3-5-7-15)23-18(22)17(21)12-13-20/h3-11,17H,2,12-13,20-21H2,1H3.
What are the key properties of [(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate?
[(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate has a molecular weight of 310.21 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-ethylphenyl)-phenylboranyl] 2,4-diaminobutanoate is sourced from PubChem (CID 58414196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).