N-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octan-3-imine

C20H21ClN2O — CID 46881801

IUPACN-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octan-3-imine
SMILESClc1ccc(C(ON=C2CC3CCC(C2)N3)c2ccccc2)cc1
InChIInChI=1S/C20H21ClN2O/c21-16-8-6-15(7-9-16)20(14-4-2-1-3-5-14)24-23-19-12-17-10-11-18(13-19)22-17/h1-9,17-18,20,22H,10-13H2
InChIKeyXSARJROKKWDIKL-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.72
Rot. Bonds4

About N-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octan-3-imine

N-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octan-3-imine (PubChem CID 46881801) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octan-3-imine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octan-3-imine
PubChem CID46881801
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC NameN-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octan-3-imine
SMILESClc1ccc(C(ON=C2CC3CCC(C2)N3)c2ccccc2)cc1
InChIInChI=1S/C20H21ClN2O/c21-16-8-6-15(7-9-16)20(14-4-2-1-3-5-14)24-23-19-12-17-10-11-18(13-19)22-17/h1-9,17-18,20,22H,10-13H2
InChIKeyXSARJROKKWDIKL-UHFFFAOYSA-N
XLogP4.72
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.72
H-Bond Donors ≤ 51
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 N-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octan-3-imine?
The IUPAC name of N-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octan-3-imine (CID 46881801) is N-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octan-3-imine.
What is the SMILES notation for N-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octan-3-imine?
The canonical SMILES for N-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octan-3-imine is Clc1ccc(C(ON=C2CC3CCC(C2)N3)c2ccccc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octan-3-imine?
The InChIKey is XSARJROKKWDIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c21-16-8-6-15(7-9-16)20(14-4-2-1-3-5-14)24-23-19-12-17-10-11-18(13-19)22-17/h1-9,17-18,20,22H,10-13H2.
What are the key properties of N-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octan-3-imine?
N-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octan-3-imine has a molecular weight of 340.85 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octan-3-imine is sourced from PubChem (CID 46881801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).