N-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine

C21H22Cl2N2O — CID 46880793

IUPACN-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine
SMILESCC1CC2C(=NO)C(C1)C(c1ccc(Cl)cc1)NC2c1ccc(Cl)cc1
InChIInChI=1S/C21H22Cl2N2O/c1-12-10-17-19(13-2-6-15(22)7-3-13)24-20(18(11-12)21(17)25-26)14-4-8-16(23)9-5-14/h2-9,12,17-20,24,26H,10-11H2,1H3/b25-21-
InChIKeyWQMRPCPDTDGHQH-DAFNUICNSA-N
MW389.33 g/mol
LogP5.87
Rot. Bonds2

About N-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine

N-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine (PubChem CID 46880793) has the molecular formula C21H22Cl2N2O and a molecular weight of 389.33 g/mol. Its IUPAC name is N-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine
PubChem CID46880793
Molecular FormulaC21H22Cl2N2O
Molecular Weight389.33 g/mol
Exact Mass388.11
IUPAC NameN-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine
SMILESCC1CC2C(=NO)C(C1)C(c1ccc(Cl)cc1)NC2c1ccc(Cl)cc1
InChIInChI=1S/C21H22Cl2N2O/c1-12-10-17-19(13-2-6-15(22)7-3-13)24-20(18(11-12)21(17)25-26)14-4-8-16(23)9-5-14/h2-9,12,17-20,24,26H,10-11H2,1H3/b25-21-
InChIKeyWQMRPCPDTDGHQH-DAFNUICNSA-N
XLogP5.87
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.33
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine?
The IUPAC name of N-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine (CID 46880793) is N-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine.
What is the SMILES notation for N-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine?
The canonical SMILES for N-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine is CC1CC2C(=NO)C(C1)C(c1ccc(Cl)cc1)NC2c1ccc(Cl)cc1.
What is the InChIKey of N-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine?
The InChIKey is WQMRPCPDTDGHQH-DAFNUICNSA-N. The full InChI is InChI=1S/C21H22Cl2N2O/c1-12-10-17-19(13-2-6-15(22)7-3-13)24-20(18(11-12)21(17)25-26)14-4-8-16(23)9-5-14/h2-9,12,17-20,24,26H,10-11H2,1H3/b25-21-.
What are the key properties of N-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine?
N-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine has a molecular weight of 389.33 g/mol, XLogP of 5.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-bis(4-chlorophenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine is sourced from PubChem (CID 46880793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).