2-methoxy-N-(pyren-1-ylmethyl)ethanamine;hydrochloride

C20H20ClNO — CID 45260806

IUPAC2-methoxy-N-(pyren-1-ylmethyl)ethanamine;hydrochloride
SMILESCOCCNCc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C20H19NO.ClH/c1-22-12-11-21-13-17-8-7-16-6-5-14-3-2-4-15-9-10-18(17)20(16)19(14)15;/h2-10,21H,11-13H2,1H3;1H
InChIKeyPWSFNWVGBNBMOO-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.74
Rot. Bonds5

About 2-methoxy-N-(pyren-1-ylmethyl)ethanamine;hydrochloride

2-methoxy-N-(pyren-1-ylmethyl)ethanamine;hydrochloride (PubChem CID 45260806) has the molecular formula C20H20ClNO and a molecular weight of 325.84 g/mol. Its IUPAC name is 2-methoxy-N-(pyren-1-ylmethyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-methoxy-N-(pyren-1-ylmethyl)ethanamine;hydrochloride
PubChem CID45260806
Molecular FormulaC20H20ClNO
Molecular Weight325.84 g/mol
Exact Mass325.12
IUPAC Name2-methoxy-N-(pyren-1-ylmethyl)ethanamine;hydrochloride
SMILESCOCCNCc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C20H19NO.ClH/c1-22-12-11-21-13-17-8-7-16-6-5-14-3-2-4-15-9-10-18(17)20(16)19(14)15;/h2-10,21H,11-13H2,1H3;1H
InChIKeyPWSFNWVGBNBMOO-UHFFFAOYSA-N
XLogP4.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(pyren-1-ylmethyl)ethanamine;hydrochloride?
The IUPAC name of 2-methoxy-N-(pyren-1-ylmethyl)ethanamine;hydrochloride (CID 45260806) is 2-methoxy-N-(pyren-1-ylmethyl)ethanamine;hydrochloride.
What is the SMILES notation for 2-methoxy-N-(pyren-1-ylmethyl)ethanamine;hydrochloride?
The canonical SMILES for 2-methoxy-N-(pyren-1-ylmethyl)ethanamine;hydrochloride is COCCNCc1ccc2ccc3cccc4ccc1c2c34.Cl.
What is the InChIKey of 2-methoxy-N-(pyren-1-ylmethyl)ethanamine;hydrochloride?
The InChIKey is PWSFNWVGBNBMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO.ClH/c1-22-12-11-21-13-17-8-7-16-6-5-14-3-2-4-15-9-10-18(17)20(16)19(14)15;/h2-10,21H,11-13H2,1H3;1H.
What are the key properties of 2-methoxy-N-(pyren-1-ylmethyl)ethanamine;hydrochloride?
2-methoxy-N-(pyren-1-ylmethyl)ethanamine;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(pyren-1-ylmethyl)ethanamine;hydrochloride is sourced from PubChem (CID 45260806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).