N-(pyren-1-ylmethyl)propan-1-amine;hydrochloride

C20H20ClN — CID 45264618

IUPACN-(pyren-1-ylmethyl)propan-1-amine;hydrochloride
SMILESCCCNCc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C20H19N.ClH/c1-2-12-21-13-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)20(16)19(14)15;/h3-11,21H,2,12-13H2,1H3;1H
InChIKeyJRBMCKOLJYXEQU-UHFFFAOYSA-N
MW309.84 g/mol
LogP5.51
Rot. Bonds4

About N-(pyren-1-ylmethyl)propan-1-amine;hydrochloride

N-(pyren-1-ylmethyl)propan-1-amine;hydrochloride (PubChem CID 45264618) has the molecular formula C20H20ClN and a molecular weight of 309.84 g/mol. Its IUPAC name is N-(pyren-1-ylmethyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(pyren-1-ylmethyl)propan-1-amine;hydrochloride
PubChem CID45264618
Molecular FormulaC20H20ClN
Molecular Weight309.84 g/mol
Exact Mass309.13
IUPAC NameN-(pyren-1-ylmethyl)propan-1-amine;hydrochloride
SMILESCCCNCc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C20H19N.ClH/c1-2-12-21-13-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)20(16)19(14)15;/h3-11,21H,2,12-13H2,1H3;1H
InChIKeyJRBMCKOLJYXEQU-UHFFFAOYSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.84
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-(pyren-1-ylmethyl)propan-1-amine;hydrochloride?
The IUPAC name of N-(pyren-1-ylmethyl)propan-1-amine;hydrochloride (CID 45264618) is N-(pyren-1-ylmethyl)propan-1-amine;hydrochloride.
What is the SMILES notation for N-(pyren-1-ylmethyl)propan-1-amine;hydrochloride?
The canonical SMILES for N-(pyren-1-ylmethyl)propan-1-amine;hydrochloride is CCCNCc1ccc2ccc3cccc4ccc1c2c34.Cl.
What is the InChIKey of N-(pyren-1-ylmethyl)propan-1-amine;hydrochloride?
The InChIKey is JRBMCKOLJYXEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N.ClH/c1-2-12-21-13-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)20(16)19(14)15;/h3-11,21H,2,12-13H2,1H3;1H.
What are the key properties of N-(pyren-1-ylmethyl)propan-1-amine;hydrochloride?
N-(pyren-1-ylmethyl)propan-1-amine;hydrochloride has a molecular weight of 309.84 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyren-1-ylmethyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 45264618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).