(7S,8S)-7,8-bis(4-chlorophenyl)-N,N-dimethyl-2-azabicyclo[3.2.2]nonan-5-amine

C22H26Cl2N2 — CID 24857844

IUPAC(7S,8S)-7,8-bis(4-chlorophenyl)-N,N-dimethyl-2-azabicyclo[3.2.2]nonan-5-amine
SMILESCN(C)C12CCNC([C@H](c3ccc(Cl)cc3)C1)[C@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H26Cl2N2/c1-26(2)22-11-12-25-21(19(13-22)15-3-7-17(23)8-4-15)20(14-22)16-5-9-18(24)10-6-16/h3-10,19-21,25H,11-14H2,1-2H3/t19-,20-,21?,22?/m0/s1
InChIKeyQJYWMVPXSZVTQK-PHZLKFDYSA-N
MW389.37 g/mol
LogP5.32
Rot. Bonds3

About (7S,8S)-7,8-bis(4-chlorophenyl)-N,N-dimethyl-2-azabicyclo[3.2.2]nonan-5-amine

(7S,8S)-7,8-bis(4-chlorophenyl)-N,N-dimethyl-2-azabicyclo[3.2.2]nonan-5-amine (PubChem CID 24857844) has the molecular formula C22H26Cl2N2 and a molecular weight of 389.37 g/mol. Its IUPAC name is (7S,8S)-7,8-bis(4-chlorophenyl)-N,N-dimethyl-2-azabicyclo[3.2.2]nonan-5-amine.

Molecular Properties

Compound Name(7S,8S)-7,8-bis(4-chlorophenyl)-N,N-dimethyl-2-azabicyclo[3.2.2]nonan-5-amine
PubChem CID24857844
Molecular FormulaC22H26Cl2N2
Molecular Weight389.37 g/mol
Exact Mass388.15
IUPAC Name(7S,8S)-7,8-bis(4-chlorophenyl)-N,N-dimethyl-2-azabicyclo[3.2.2]nonan-5-amine
SMILESCN(C)C12CCNC([C@H](c3ccc(Cl)cc3)C1)[C@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H26Cl2N2/c1-26(2)22-11-12-25-21(19(13-22)15-3-7-17(23)8-4-15)20(14-22)16-5-9-18(24)10-6-16/h3-10,19-21,25H,11-14H2,1-2H3/t19-,20-,21?,22?/m0/s1
InChIKeyQJYWMVPXSZVTQK-PHZLKFDYSA-N
XLogP5.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7S,8S)-7,8-bis(4-chlorophenyl)-N,N-dimethyl-2-azabicyclo[3.2.2]nonan-5-amine?
The IUPAC name of (7S,8S)-7,8-bis(4-chlorophenyl)-N,N-dimethyl-2-azabicyclo[3.2.2]nonan-5-amine (CID 24857844) is (7S,8S)-7,8-bis(4-chlorophenyl)-N,N-dimethyl-2-azabicyclo[3.2.2]nonan-5-amine.
What is the SMILES notation for (7S,8S)-7,8-bis(4-chlorophenyl)-N,N-dimethyl-2-azabicyclo[3.2.2]nonan-5-amine?
The canonical SMILES for (7S,8S)-7,8-bis(4-chlorophenyl)-N,N-dimethyl-2-azabicyclo[3.2.2]nonan-5-amine is CN(C)C12CCNC([C@H](c3ccc(Cl)cc3)C1)[C@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of (7S,8S)-7,8-bis(4-chlorophenyl)-N,N-dimethyl-2-azabicyclo[3.2.2]nonan-5-amine?
The InChIKey is QJYWMVPXSZVTQK-PHZLKFDYSA-N. The full InChI is InChI=1S/C22H26Cl2N2/c1-26(2)22-11-12-25-21(19(13-22)15-3-7-17(23)8-4-15)20(14-22)16-5-9-18(24)10-6-16/h3-10,19-21,25H,11-14H2,1-2H3/t19-,20-,21?,22?/m0/s1.
What are the key properties of (7S,8S)-7,8-bis(4-chlorophenyl)-N,N-dimethyl-2-azabicyclo[3.2.2]nonan-5-amine?
(7S,8S)-7,8-bis(4-chlorophenyl)-N,N-dimethyl-2-azabicyclo[3.2.2]nonan-5-amine has a molecular weight of 389.37 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-7,8-bis(4-chlorophenyl)-N,N-dimethyl-2-azabicyclo[3.2.2]nonan-5-amine is sourced from PubChem (CID 24857844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).