N-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine

C22H25ClN2O — CID 46881703

IUPACN-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine
SMILESCN1C2CCC1CC(=NOC(Cc1ccccc1)c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H25ClN2O/c1-25-20-11-12-21(25)15-19(14-20)24-26-22(13-16-5-3-2-4-6-16)17-7-9-18(23)10-8-17/h2-10,20-22H,11-15H2,1H3
InChIKeyDYSNSNPTBCOPJB-UHFFFAOYSA-N
MW368.91 g/mol
LogP5.25
Rot. Bonds5

About N-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine

N-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine (PubChem CID 46881703) has the molecular formula C22H25ClN2O and a molecular weight of 368.91 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine
PubChem CID46881703
Molecular FormulaC22H25ClN2O
Molecular Weight368.91 g/mol
Exact Mass368.17
IUPAC NameN-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine
SMILESCN1C2CCC1CC(=NOC(Cc1ccccc1)c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H25ClN2O/c1-25-20-11-12-21(25)15-19(14-20)24-26-22(13-16-5-3-2-4-6-16)17-7-9-18(23)10-8-17/h2-10,20-22H,11-15H2,1H3
InChIKeyDYSNSNPTBCOPJB-UHFFFAOYSA-N
XLogP5.25
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.91
LogP ≤ 55.25
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'}

Analyze N-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine with MolForge

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Related Compounds

[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate
CID 727068
[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate
CID 6928569
1-chloro-4-[(1S)-2-phenyl-1-propoxyethyl]benzene
CID 143373056
1-(4-chlorophenyl)-2-phenylethanol
CID 10966396
(1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane
CID 10576691
2-(4-chlorophenyl)-N-methyl-3-phenylpropan-1-amine
CID 79441799
8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 12068491
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenyl)-2-phenylacetate
CID 3057560
8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 45265393
3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 50896418
1,2-diphenylethyl 1-methylpiperidine-4-carboxylate
CID 70925787
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate
CID 11087578

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine?
The IUPAC name of N-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine (CID 46881703) is N-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine is CN1C2CCC1CC(=NOC(Cc1ccccc1)c1ccc(Cl)cc1)C2.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine?
The InChIKey is DYSNSNPTBCOPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O/c1-25-20-11-12-21(25)15-19(14-20)24-26-22(13-16-5-3-2-4-6-16)17-7-9-18(23)10-8-17/h2-10,20-22H,11-15H2,1H3.
What are the key properties of N-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine?
N-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine has a molecular weight of 368.91 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-phenylethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine is sourced from PubChem (CID 46881703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).