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

C23H25ClN2O4 — CID 44523446

IUPAC1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(C(O)CNCCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C23H24N2O4.ClH/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;1H
InChIKeyGGFWKAGECSOWQP-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.46
Rot. Bonds10

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

1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol;hydrochloride (PubChem CID 44523446) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol;hydrochloride.

Molecular Properties

Compound Name1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol;hydrochloride
PubChem CID44523446
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Name1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(C(O)CNCCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C23H24N2O4.ClH/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;1H
InChIKeyGGFWKAGECSOWQP-UHFFFAOYSA-N
XLogP4.46
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.46
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;hydrochloride?
The IUPAC name of 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol;hydrochloride (CID 44523446) is 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol;hydrochloride.
What is the SMILES notation for 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol;hydrochloride?
The canonical SMILES for 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol;hydrochloride is Cl.O=[N+]([O-])c1ccc(C(O)CNCCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol;hydrochloride?
The InChIKey is GGFWKAGECSOWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4.ClH/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;1H.
What are the key properties of 1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol;hydrochloride?
1-(4-nitro-3-phenylmethoxyphenyl)-2-(2-phenylethylamino)ethanol;hydrochloride has a molecular weight of 428.92 g/mol, XLogP of 4.46, 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;hydrochloride is sourced from PubChem (CID 44523446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).