3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole

C19H20ClN — CID 19793271

IUPAC3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
SMILESClc1cccc(CC2NCC3c4ccccc4CCC23)c1
InChIInChI=1S/C19H20ClN/c20-15-6-3-4-13(10-15)11-19-17-9-8-14-5-1-2-7-16(14)18(17)12-21-19/h1-7,10,17-19,21H,8-9,11-12H2
InChIKeyIWXYNTHTFIJSKW-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.20
Rot. Bonds2

About 3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole

3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole (PubChem CID 19793271) has the molecular formula C19H20ClN and a molecular weight of 297.83 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
PubChem CID19793271
Molecular FormulaC19H20ClN
Molecular Weight297.83 g/mol
Exact Mass297.13
IUPAC Name3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
SMILESClc1cccc(CC2NCC3c4ccccc4CCC23)c1
InChIInChI=1S/C19H20ClN/c20-15-6-3-4-13(10-15)11-19-17-9-8-14-5-1-2-7-16(14)18(17)12-21-19/h1-7,10,17-19,21H,8-9,11-12H2
InChIKeyIWXYNTHTFIJSKW-UHFFFAOYSA-N
XLogP4.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole (CID 19793271) is 3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole is Clc1cccc(CC2NCC3c4ccccc4CCC23)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole?
The InChIKey is IWXYNTHTFIJSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN/c20-15-6-3-4-13(10-15)11-19-17-9-8-14-5-1-2-7-16(14)18(17)12-21-19/h1-7,10,17-19,21H,8-9,11-12H2.
What are the key properties of 3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole?
3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole has a molecular weight of 297.83 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole is sourced from PubChem (CID 19793271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).