(E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine

C22H24Cl2N2O — CID 10150822

IUPAC(E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine
SMILESCN1C2CC[C@@H]1[C@H](/C=N/OCc1ccccc1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C22H24Cl2N2O/c1-26-17-8-10-22(26)19(13-25-27-14-15-5-3-2-4-6-15)18(12-17)16-7-9-20(23)21(24)11-16/h2-7,9,11,13,17-19,22H,8,10,12,14H2,1H3/b25-13+/t17?,18-,19-,22-/m1/s1
InChIKeyRGEMFOVSFAASRR-WXGQLFPSSA-N
MW403.35 g/mol
LogP5.76
Rot. Bonds5

About (E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine

(E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine (PubChem CID 10150822) has the molecular formula C22H24Cl2N2O and a molecular weight of 403.35 g/mol. Its IUPAC name is (E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine.

Molecular Properties

Compound Name(E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine
PubChem CID10150822
Molecular FormulaC22H24Cl2N2O
Molecular Weight403.35 g/mol
Exact Mass402.13
IUPAC Name(E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine
SMILESCN1C2CC[C@@H]1[C@H](/C=N/OCc1ccccc1)[C@@H](c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C22H24Cl2N2O/c1-26-17-8-10-22(26)19(13-25-27-14-15-5-3-2-4-6-15)18(12-17)16-7-9-20(23)21(24)11-16/h2-7,9,11,13,17-19,22H,8,10,12,14H2,1H3/b25-13+/t17?,18-,19-,22-/m1/s1
InChIKeyRGEMFOVSFAASRR-WXGQLFPSSA-N
XLogP5.76
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine?
The IUPAC name of (E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine (CID 10150822) is (E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine.
What is the SMILES notation for (E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine?
The canonical SMILES for (E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine is CN1C2CC[C@@H]1[C@H](/C=N/OCc1ccccc1)[C@@H](c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of (E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine?
The InChIKey is RGEMFOVSFAASRR-WXGQLFPSSA-N. The full InChI is InChI=1S/C22H24Cl2N2O/c1-26-17-8-10-22(26)19(13-25-27-14-15-5-3-2-4-6-15)18(12-17)16-7-9-20(23)21(24)11-16/h2-7,9,11,13,17-19,22H,8,10,12,14H2,1H3/b25-13+/t17?,18-,19-,22-/m1/s1.
What are the key properties of (E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine?
(E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine has a molecular weight of 403.35 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-phenylmethoxymethanimine is sourced from PubChem (CID 10150822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).