1,3-bis(4-methylphenyl)-4,5,6,7-tetrahydro-2H-isoindole

C22H23N — CID 10756729

IUPAC1,3-bis(4-methylphenyl)-4,5,6,7-tetrahydro-2H-isoindole
SMILESCc1ccc(-c2[nH]c(-c3ccc(C)cc3)c3c2CCCC3)cc1
InChIInChI=1S/C22H23N/c1-15-7-11-17(12-8-15)21-19-5-3-4-6-20(19)22(23-21)18-13-9-16(2)10-14-18/h7-14,23H,3-6H2,1-2H3
InChIKeyDVVVVMQAOUHTDD-UHFFFAOYSA-N
MW301.43 g/mol
LogP5.84
Rot. Bonds2

About 1,3-bis(4-methylphenyl)-4,5,6,7-tetrahydro-2H-isoindole

1,3-bis(4-methylphenyl)-4,5,6,7-tetrahydro-2H-isoindole (PubChem CID 10756729) has the molecular formula C22H23N and a molecular weight of 301.43 g/mol. Its IUPAC name is 1,3-bis(4-methylphenyl)-4,5,6,7-tetrahydro-2H-isoindole.

Molecular Properties

Compound Name1,3-bis(4-methylphenyl)-4,5,6,7-tetrahydro-2H-isoindole
PubChem CID10756729
Molecular FormulaC22H23N
Molecular Weight301.43 g/mol
Exact Mass301.18
IUPAC Name1,3-bis(4-methylphenyl)-4,5,6,7-tetrahydro-2H-isoindole
SMILESCc1ccc(-c2[nH]c(-c3ccc(C)cc3)c3c2CCCC3)cc1
InChIInChI=1S/C22H23N/c1-15-7-11-17(12-8-15)21-19-5-3-4-6-20(19)22(23-21)18-13-9-16(2)10-14-18/h7-14,23H,3-6H2,1-2H3
InChIKeyDVVVVMQAOUHTDD-UHFFFAOYSA-N
XLogP5.84
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.43
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methylphenyl)-4,5,6,7-tetrahydro-2H-isoindole?
The IUPAC name of 1,3-bis(4-methylphenyl)-4,5,6,7-tetrahydro-2H-isoindole (CID 10756729) is 1,3-bis(4-methylphenyl)-4,5,6,7-tetrahydro-2H-isoindole.
What is the SMILES notation for 1,3-bis(4-methylphenyl)-4,5,6,7-tetrahydro-2H-isoindole?
The canonical SMILES for 1,3-bis(4-methylphenyl)-4,5,6,7-tetrahydro-2H-isoindole is Cc1ccc(-c2[nH]c(-c3ccc(C)cc3)c3c2CCCC3)cc1.
What is the InChIKey of 1,3-bis(4-methylphenyl)-4,5,6,7-tetrahydro-2H-isoindole?
The InChIKey is DVVVVMQAOUHTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N/c1-15-7-11-17(12-8-15)21-19-5-3-4-6-20(19)22(23-21)18-13-9-16(2)10-14-18/h7-14,23H,3-6H2,1-2H3.
What are the key properties of 1,3-bis(4-methylphenyl)-4,5,6,7-tetrahydro-2H-isoindole?
1,3-bis(4-methylphenyl)-4,5,6,7-tetrahydro-2H-isoindole has a molecular weight of 301.43 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylphenyl)-4,5,6,7-tetrahydro-2H-isoindole is sourced from PubChem (CID 10756729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).