(NE)-N-[2,4-bis(2-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine

C21H22Cl2N2O — CID 46880477

IUPAC(NE)-N-[2,4-bis(2-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine
SMILESCC12CCCC(/C1=N\O)C(c1ccccc1Cl)NC2c1ccccc1Cl
InChIInChI=1S/C21H22Cl2N2O/c1-21-12-6-9-15(20(21)25-26)18(13-7-2-4-10-16(13)22)24-19(21)14-8-3-5-11-17(14)23/h2-5,7-8,10-11,15,18-19,24,26H,6,9,12H2,1H3/b25-20+
InChIKeyIGKOBVLQKPPSGL-LKUDQCMESA-N
MW389.33 g/mol
LogP6.02
Rot. Bonds2

About (NE)-N-[2,4-bis(2-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine

(NE)-N-[2,4-bis(2-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine (PubChem CID 46880477) has the molecular formula C21H22Cl2N2O and a molecular weight of 389.33 g/mol. Its IUPAC name is (NE)-N-[2,4-bis(2-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2,4-bis(2-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine
PubChem CID46880477
Molecular FormulaC21H22Cl2N2O
Molecular Weight389.33 g/mol
Exact Mass388.11
IUPAC Name(NE)-N-[2,4-bis(2-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine
SMILESCC12CCCC(/C1=N\O)C(c1ccccc1Cl)NC2c1ccccc1Cl
InChIInChI=1S/C21H22Cl2N2O/c1-21-12-6-9-15(20(21)25-26)18(13-7-2-4-10-16(13)22)24-19(21)14-8-3-5-11-17(14)23/h2-5,7-8,10-11,15,18-19,24,26H,6,9,12H2,1H3/b25-20+
InChIKeyIGKOBVLQKPPSGL-LKUDQCMESA-N
XLogP6.02
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 ≤ 56.02
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 (NE)-N-[2,4-bis(2-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2,4-bis(2-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine (CID 46880477) is (NE)-N-[2,4-bis(2-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2,4-bis(2-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2,4-bis(2-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine is CC12CCCC(/C1=N\O)C(c1ccccc1Cl)NC2c1ccccc1Cl.
What is the InChIKey of (NE)-N-[2,4-bis(2-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine?
The InChIKey is IGKOBVLQKPPSGL-LKUDQCMESA-N. The full InChI is InChI=1S/C21H22Cl2N2O/c1-21-12-6-9-15(20(21)25-26)18(13-7-2-4-10-16(13)22)24-19(21)14-8-3-5-11-17(14)23/h2-5,7-8,10-11,15,18-19,24,26H,6,9,12H2,1H3/b25-20+.
What are the key properties of (NE)-N-[2,4-bis(2-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine?
(NE)-N-[2,4-bis(2-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine has a molecular weight of 389.33 g/mol, XLogP of 6.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2,4-bis(2-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine is sourced from PubChem (CID 46880477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).