N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine

C25H33ClN2OS — CID 18761783

IUPACN-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
SMILESCOc1ccc(CSCCNCC2C(c3ccc(Cl)cc3)CC3CCC2N3C)cc1
InChIInChI=1S/C25H33ClN2OS/c1-28-21-9-12-25(28)24(23(15-21)19-5-7-20(26)8-6-19)16-27-13-14-30-17-18-3-10-22(29-2)11-4-18/h3-8,10-11,21,23-25,27H,9,12-17H2,1-2H3
InChIKeyONHJYKFDGLSRHD-UHFFFAOYSA-N
MW445.07 g/mol
LogP5.44
Rot. Bonds9

About N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine

N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine (PubChem CID 18761783) has the molecular formula C25H33ClN2OS and a molecular weight of 445.07 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
PubChem CID18761783
Molecular FormulaC25H33ClN2OS
Molecular Weight445.07 g/mol
Exact Mass444.20
IUPAC NameN-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
SMILESCOc1ccc(CSCCNCC2C(c3ccc(Cl)cc3)CC3CCC2N3C)cc1
InChIInChI=1S/C25H33ClN2OS/c1-28-21-9-12-25(28)24(23(15-21)19-5-7-20(26)8-6-19)16-27-13-14-30-17-18-3-10-22(29-2)11-4-18/h3-8,10-11,21,23-25,27H,9,12-17H2,1-2H3
InChIKeyONHJYKFDGLSRHD-UHFFFAOYSA-N
XLogP5.44
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.07
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
The IUPAC name of N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine (CID 18761783) is N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
The canonical SMILES for N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine is COc1ccc(CSCCNCC2C(c3ccc(Cl)cc3)CC3CCC2N3C)cc1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
The InChIKey is ONHJYKFDGLSRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2OS/c1-28-21-9-12-25(28)24(23(15-21)19-5-7-20(26)8-6-19)16-27-13-14-30-17-18-3-10-22(29-2)11-4-18/h3-8,10-11,21,23-25,27H,9,12-17H2,1-2H3.
What are the key properties of N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine has a molecular weight of 445.07 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine is sourced from PubChem (CID 18761783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).