4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine

C20H19Cl3N2 — CID 25004364

IUPAC4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine
SMILESNC1=NCC2C1CCC(c1ccc(Cl)cc1Cl)C2c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl3N2/c21-12-3-1-11(2-4-12)19-15(14-6-5-13(22)9-18(14)23)7-8-16-17(19)10-25-20(16)24/h1-6,9,15-17,19H,7-8,10H2,(H2,24,25)
InChIKeyQVALQIWGSOCAOX-UHFFFAOYSA-N
MW393.75 g/mol
LogP5.91
Rot. Bonds2

About 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine

4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine (PubChem CID 25004364) has the molecular formula C20H19Cl3N2 and a molecular weight of 393.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine
PubChem CID25004364
Molecular FormulaC20H19Cl3N2
Molecular Weight393.75 g/mol
Exact Mass392.06
IUPAC Name4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine
SMILESNC1=NCC2C1CCC(c1ccc(Cl)cc1Cl)C2c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl3N2/c21-12-3-1-11(2-4-12)19-15(14-6-5-13(22)9-18(14)23)7-8-16-17(19)10-25-20(16)24/h1-6,9,15-17,19H,7-8,10H2,(H2,24,25)
InChIKeyQVALQIWGSOCAOX-UHFFFAOYSA-N
XLogP5.91
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.75
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine?
The IUPAC name of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine (CID 25004364) is 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine?
The canonical SMILES for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine is NC1=NCC2C1CCC(c1ccc(Cl)cc1Cl)C2c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine?
The InChIKey is QVALQIWGSOCAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N2/c21-12-3-1-11(2-4-12)19-15(14-6-5-13(22)9-18(14)23)7-8-16-17(19)10-25-20(16)24/h1-6,9,15-17,19H,7-8,10H2,(H2,24,25).
What are the key properties of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine?
4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine has a molecular weight of 393.75 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-amine is sourced from PubChem (CID 25004364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).