1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol

C23H24N2O4 — CID 44523447

IUPAC1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CNCCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C23H24N2O4/c26-22(16-24-14-13-18-7-3-1-4-8-18)20-11-12-21(25(27)28)23(15-20)29-17-19-9-5-2-6-10-19/h1-12,15,22,24,26H,13-14,16-17H2
InChIKeyDQCGNGPZKFZVIS-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.04
Rot. Bonds10

About 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol

1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol (PubChem CID 44523447) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol.

Molecular Properties

Compound Name1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol
PubChem CID44523447
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CNCCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C23H24N2O4/c26-22(16-24-14-13-18-7-3-1-4-8-18)20-11-12-21(25(27)28)23(15-20)29-17-19-9-5-2-6-10-19/h1-12,15,22,24,26H,13-14,16-17H2
InChIKeyDQCGNGPZKFZVIS-UHFFFAOYSA-N
XLogP4.04
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol?
The IUPAC name of 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol (CID 44523447) is 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol.
What is the SMILES notation for 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol?
The canonical SMILES for 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol is O=[N+]([O-])c1ccc(C(O)CNCCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol?
The InChIKey is DQCGNGPZKFZVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c26-22(16-24-14-13-18-7-3-1-4-8-18)20-11-12-21(25(27)28)23(15-20)29-17-19-9-5-2-6-10-19/h1-12,15,22,24,26H,13-14,16-17H2.
What are the key properties of 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol?
1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol has a molecular weight of 392.46 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol is sourced from PubChem (CID 44523447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).