2-[7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonan-2-yl]ethanamine

C27H35Cl2N3 — CID 44585645

IUPAC2-[7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonan-2-yl]ethanamine
SMILESNCCN1CCC2(N3CCCCC3)CC(c3ccc(Cl)cc3)C1C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C27H35Cl2N3/c28-22-8-4-20(5-9-22)24-18-27(32-14-2-1-3-15-32)12-16-31(17-13-30)26(24)25(19-27)21-6-10-23(29)11-7-21/h4-11,24-26H,1-3,12-19,30H2
InChIKeyAXRODXJNFUJSHT-UHFFFAOYSA-N
MW472.50 g/mol
LogP5.91
Rot. Bonds5

About 2-[7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonan-2-yl]ethanamine

2-[7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonan-2-yl]ethanamine (PubChem CID 44585645) has the molecular formula C27H35Cl2N3 and a molecular weight of 472.50 g/mol. Its IUPAC name is 2-[7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonan-2-yl]ethanamine.

Molecular Properties

Compound Name2-[7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonan-2-yl]ethanamine
PubChem CID44585645
Molecular FormulaC27H35Cl2N3
Molecular Weight472.50 g/mol
Exact Mass471.22
IUPAC Name2-[7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonan-2-yl]ethanamine
SMILESNCCN1CCC2(N3CCCCC3)CC(c3ccc(Cl)cc3)C1C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C27H35Cl2N3/c28-22-8-4-20(5-9-22)24-18-27(32-14-2-1-3-15-32)12-16-31(17-13-30)26(24)25(19-27)21-6-10-23(29)11-7-21/h4-11,24-26H,1-3,12-19,30H2
InChIKeyAXRODXJNFUJSHT-UHFFFAOYSA-N
XLogP5.91
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonan-2-yl]ethanamine?
The IUPAC name of 2-[7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonan-2-yl]ethanamine (CID 44585645) is 2-[7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonan-2-yl]ethanamine.
What is the SMILES notation for 2-[7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonan-2-yl]ethanamine?
The canonical SMILES for 2-[7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonan-2-yl]ethanamine is NCCN1CCC2(N3CCCCC3)CC(c3ccc(Cl)cc3)C1C(c1ccc(Cl)cc1)C2.
What is the InChIKey of 2-[7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonan-2-yl]ethanamine?
The InChIKey is AXRODXJNFUJSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N3/c28-22-8-4-20(5-9-22)24-18-27(32-14-2-1-3-15-32)12-16-31(17-13-30)26(24)25(19-27)21-6-10-23(29)11-7-21/h4-11,24-26H,1-3,12-19,30H2.
What are the key properties of 2-[7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonan-2-yl]ethanamine?
2-[7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonan-2-yl]ethanamine has a molecular weight of 472.50 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,8-bis(4-chlorophenyl)-5-piperidin-1-yl-2-azabicyclo[3.2.2]nonan-2-yl]ethanamine is sourced from PubChem (CID 44585645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).