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

C25H33ClN2OS — CID 174548164

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

N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine (PubChem CID 174548164) has the molecular formula C25H33ClN2OS and a molecular weight of 445.07 g/mol. Its IUPAC name is N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine.

Molecular Properties

• Compound Name: N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
• PubChem CID: 174548164
• Molecular Formula: C25H33ClN2OS
• Molecular Weight: 445.07 g/mol
• Exact Mass: 444.20
• IUPAC Name: N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
• SMILES: COc1ccc(CSCCNC[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)cc1
• InChI: 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/t21?,23-,24+,25?/m1/s1
• InChIKey: ONHJYKFDGLSRHD-YKGQEMRWSA-N
• XLogP: 5.44
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.07
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?

The IUPAC name of N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine (CID 174548164) is N-[[(2R,3S)-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-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?

The canonical SMILES for N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine is COc1ccc(CSCCNC[C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)N3C)cc1.

What is the InChIKey of N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?

The InChIKey is ONHJYKFDGLSRHD-YKGQEMRWSA-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/t21?,23-,24+,25?/m1/s1.

What are the key properties of N-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?

N-[[(2R,3S)-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-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine is sourced from PubChem (CID 174548164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).