2-(pyren-1-ylmethylamino)butan-1-ol;hydrochloride

C21H22ClNO — CID 21247315

IUPAC2-(pyren-1-ylmethylamino)butan-1-ol;hydrochloride
SMILESCCC(CO)NCc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C21H21NO.ClH/c1-2-18(13-23)22-12-17-9-8-16-7-6-14-4-3-5-15-10-11-19(17)21(16)20(14)15;/h3-11,18,22-23H,2,12-13H2,1H3;1H
InChIKeyLJALNHMMPFUGNW-UHFFFAOYSA-N
MW339.87 g/mol
LogP4.87
Rot. Bonds5

About 2-(pyren-1-ylmethylamino)butan-1-ol;hydrochloride

2-(pyren-1-ylmethylamino)butan-1-ol;hydrochloride (PubChem CID 21247315) has the molecular formula C21H22ClNO and a molecular weight of 339.87 g/mol. Its IUPAC name is 2-(pyren-1-ylmethylamino)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-(pyren-1-ylmethylamino)butan-1-ol;hydrochloride
PubChem CID21247315
Molecular FormulaC21H22ClNO
Molecular Weight339.87 g/mol
Exact Mass339.14
IUPAC Name2-(pyren-1-ylmethylamino)butan-1-ol;hydrochloride
SMILESCCC(CO)NCc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C21H21NO.ClH/c1-2-18(13-23)22-12-17-9-8-16-7-6-14-4-3-5-15-10-11-19(17)21(16)20(14)15;/h3-11,18,22-23H,2,12-13H2,1H3;1H
InChIKeyLJALNHMMPFUGNW-UHFFFAOYSA-N
XLogP4.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 54.87
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 2-(pyren-1-ylmethylamino)butan-1-ol;hydrochloride?
The IUPAC name of 2-(pyren-1-ylmethylamino)butan-1-ol;hydrochloride (CID 21247315) is 2-(pyren-1-ylmethylamino)butan-1-ol;hydrochloride.
What is the SMILES notation for 2-(pyren-1-ylmethylamino)butan-1-ol;hydrochloride?
The canonical SMILES for 2-(pyren-1-ylmethylamino)butan-1-ol;hydrochloride is CCC(CO)NCc1ccc2ccc3cccc4ccc1c2c34.Cl.
What is the InChIKey of 2-(pyren-1-ylmethylamino)butan-1-ol;hydrochloride?
The InChIKey is LJALNHMMPFUGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO.ClH/c1-2-18(13-23)22-12-17-9-8-16-7-6-14-4-3-5-15-10-11-19(17)21(16)20(14)15;/h3-11,18,22-23H,2,12-13H2,1H3;1H.
What are the key properties of 2-(pyren-1-ylmethylamino)butan-1-ol;hydrochloride?
2-(pyren-1-ylmethylamino)butan-1-ol;hydrochloride has a molecular weight of 339.87 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyren-1-ylmethylamino)butan-1-ol;hydrochloride is sourced from PubChem (CID 21247315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).