1-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride

C24H18Cl3N — CID 45264641

IUPAC1-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride
SMILESCl.Clc1ccc(CNCc2ccc3ccc4cccc5ccc2c3c45)cc1Cl
InChIInChI=1S/C24H17Cl2N.ClH/c25-21-11-4-15(12-22(21)26)13-27-14-19-8-7-18-6-5-16-2-1-3-17-9-10-20(19)24(18)23(16)17;/h1-12,27H,13-14H2;1H
InChIKeyFPHRISQGODROMJ-UHFFFAOYSA-N
MW426.77 g/mol
LogP7.60
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride

1-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride (PubChem CID 45264641) has the molecular formula C24H18Cl3N and a molecular weight of 426.77 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride
PubChem CID45264641
Molecular FormulaC24H18Cl3N
Molecular Weight426.77 g/mol
Exact Mass425.05
IUPAC Name1-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride
SMILESCl.Clc1ccc(CNCc2ccc3ccc4cccc5ccc2c3c45)cc1Cl
InChIInChI=1S/C24H17Cl2N.ClH/c25-21-11-4-15(12-22(21)26)13-27-14-19-8-7-18-6-5-16-2-1-3-17-9-10-20(19)24(18)23(16)17;/h1-12,27H,13-14H2;1H
InChIKeyFPHRISQGODROMJ-UHFFFAOYSA-N
XLogP7.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride (CID 45264641) is 1-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride is Cl.Clc1ccc(CNCc2ccc3ccc4cccc5ccc2c3c45)cc1Cl.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride?
The InChIKey is FPHRISQGODROMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N.ClH/c25-21-11-4-15(12-22(21)26)13-27-14-19-8-7-18-6-5-16-2-1-3-17-9-10-20(19)24(18)23(16)17;/h1-12,27H,13-14H2;1H.
What are the key properties of 1-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride?
1-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride has a molecular weight of 426.77 g/mol, XLogP of 7.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-(pyren-1-ylmethyl)methanamine;hydrochloride is sourced from PubChem (CID 45264641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).