[2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate

C19H22N2O4 — CID 3992704

IUPAC[2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate
SMILESCCN(CC)CC(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C19H22N2O4/c1-3-20(4-2)14-18(15-8-6-5-7-9-15)25-19(22)16-10-12-17(13-11-16)21(23)24/h5-13,18H,3-4,14H2,1-2H3
InChIKeyPZKUSJLTKDVNCX-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.83
Rot. Bonds8

About [2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate

[2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate (PubChem CID 3992704) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is [2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate
PubChem CID3992704
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name[2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate
SMILESCCN(CC)CC(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C19H22N2O4/c1-3-20(4-2)14-18(15-8-6-5-7-9-15)25-19(22)16-10-12-17(13-11-16)21(23)24/h5-13,18H,3-4,14H2,1-2H3
InChIKeyPZKUSJLTKDVNCX-UHFFFAOYSA-N
XLogP3.83
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate?
The IUPAC name of [2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate (CID 3992704) is [2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate is CCN(CC)CC(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate?
The InChIKey is PZKUSJLTKDVNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-3-20(4-2)14-18(15-8-6-5-7-9-15)25-19(22)16-10-12-17(13-11-16)21(23)24/h5-13,18H,3-4,14H2,1-2H3.
What are the key properties of [2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate?
[2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate has a molecular weight of 342.40 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-1-phenylethyl] 4-nitrobenzoate is sourced from PubChem (CID 3992704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).