N-(2-phenylethyl)-1H-benzo[cd]indol-2-imine;hydrochloride

C19H17ClN2 — CID 135568372

IUPACN-(2-phenylethyl)-1H-benzo[cd]indol-2-imine;hydrochloride
SMILESCl.c1ccc(CC/N=C2\Nc3cccc4cccc2c34)cc1
InChIInChI=1S/C19H16N2.ClH/c1-2-6-14(7-3-1)12-13-20-19-16-10-4-8-15-9-5-11-17(21-19)18(15)16;/h1-11H,12-13H2,(H,20,21);1H
InChIKeyYIMJAEMROKYYRR-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.68
Rot. Bonds3

About N-(2-phenylethyl)-1H-benzo[cd]indol-2-imine;hydrochloride

N-(2-phenylethyl)-1H-benzo[cd]indol-2-imine;hydrochloride (PubChem CID 135568372) has the molecular formula C19H17ClN2 and a molecular weight of 308.81 g/mol. Its IUPAC name is N-(2-phenylethyl)-1H-benzo[cd]indol-2-imine;hydrochloride.

Molecular Properties

Compound NameN-(2-phenylethyl)-1H-benzo[cd]indol-2-imine;hydrochloride
PubChem CID135568372
Molecular FormulaC19H17ClN2
Molecular Weight308.81 g/mol
Exact Mass308.11
IUPAC NameN-(2-phenylethyl)-1H-benzo[cd]indol-2-imine;hydrochloride
SMILESCl.c1ccc(CC/N=C2\Nc3cccc4cccc2c34)cc1
InChIInChI=1S/C19H16N2.ClH/c1-2-6-14(7-3-1)12-13-20-19-16-10-4-8-15-9-5-11-17(21-19)18(15)16;/h1-11H,12-13H2,(H,20,21);1H
InChIKeyYIMJAEMROKYYRR-UHFFFAOYSA-N
XLogP4.68
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-1H-benzo[cd]indol-2-imine;hydrochloride?
The IUPAC name of N-(2-phenylethyl)-1H-benzo[cd]indol-2-imine;hydrochloride (CID 135568372) is N-(2-phenylethyl)-1H-benzo[cd]indol-2-imine;hydrochloride.
What is the SMILES notation for N-(2-phenylethyl)-1H-benzo[cd]indol-2-imine;hydrochloride?
The canonical SMILES for N-(2-phenylethyl)-1H-benzo[cd]indol-2-imine;hydrochloride is Cl.c1ccc(CC/N=C2\Nc3cccc4cccc2c34)cc1.
What is the InChIKey of N-(2-phenylethyl)-1H-benzo[cd]indol-2-imine;hydrochloride?
The InChIKey is YIMJAEMROKYYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2.ClH/c1-2-6-14(7-3-1)12-13-20-19-16-10-4-8-15-9-5-11-17(21-19)18(15)16;/h1-11H,12-13H2,(H,20,21);1H.
What are the key properties of N-(2-phenylethyl)-1H-benzo[cd]indol-2-imine;hydrochloride?
N-(2-phenylethyl)-1H-benzo[cd]indol-2-imine;hydrochloride has a molecular weight of 308.81 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-1H-benzo[cd]indol-2-imine;hydrochloride is sourced from PubChem (CID 135568372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).