1-phenyl-2-(pyren-1-ylmethylamino)ethanol;hydrochloride

C25H22ClNO — CID 45260858

IUPAC1-phenyl-2-(pyren-1-ylmethylamino)ethanol;hydrochloride
SMILESCl.OC(CNCc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1
InChIInChI=1S/C25H21NO.ClH/c27-23(17-5-2-1-3-6-17)16-26-15-21-12-11-20-10-9-18-7-4-8-19-13-14-22(21)25(20)24(18)19;/h1-14,23,26-27H,15-16H2;1H
InChIKeyAXRCBFLEVARYFE-UHFFFAOYSA-N
MW387.91 g/mol
LogP5.83
Rot. Bonds5

About 1-phenyl-2-(pyren-1-ylmethylamino)ethanol;hydrochloride

1-phenyl-2-(pyren-1-ylmethylamino)ethanol;hydrochloride (PubChem CID 45260858) has the molecular formula C25H22ClNO and a molecular weight of 387.91 g/mol. Its IUPAC name is 1-phenyl-2-(pyren-1-ylmethylamino)ethanol;hydrochloride.

Molecular Properties

Compound Name1-phenyl-2-(pyren-1-ylmethylamino)ethanol;hydrochloride
PubChem CID45260858
Molecular FormulaC25H22ClNO
Molecular Weight387.91 g/mol
Exact Mass387.14
IUPAC Name1-phenyl-2-(pyren-1-ylmethylamino)ethanol;hydrochloride
SMILESCl.OC(CNCc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1
InChIInChI=1S/C25H21NO.ClH/c27-23(17-5-2-1-3-6-17)16-26-15-21-12-11-20-10-9-18-7-4-8-19-13-14-22(21)25(20)24(18)19;/h1-14,23,26-27H,15-16H2;1H
InChIKeyAXRCBFLEVARYFE-UHFFFAOYSA-N
XLogP5.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(pyren-1-ylmethylamino)ethanol;hydrochloride?
The IUPAC name of 1-phenyl-2-(pyren-1-ylmethylamino)ethanol;hydrochloride (CID 45260858) is 1-phenyl-2-(pyren-1-ylmethylamino)ethanol;hydrochloride.
What is the SMILES notation for 1-phenyl-2-(pyren-1-ylmethylamino)ethanol;hydrochloride?
The canonical SMILES for 1-phenyl-2-(pyren-1-ylmethylamino)ethanol;hydrochloride is Cl.OC(CNCc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(pyren-1-ylmethylamino)ethanol;hydrochloride?
The InChIKey is AXRCBFLEVARYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO.ClH/c27-23(17-5-2-1-3-6-17)16-26-15-21-12-11-20-10-9-18-7-4-8-19-13-14-22(21)25(20)24(18)19;/h1-14,23,26-27H,15-16H2;1H.
What are the key properties of 1-phenyl-2-(pyren-1-ylmethylamino)ethanol;hydrochloride?
1-phenyl-2-(pyren-1-ylmethylamino)ethanol;hydrochloride has a molecular weight of 387.91 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(pyren-1-ylmethylamino)ethanol;hydrochloride is sourced from PubChem (CID 45260858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).