4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-methylsulfanylethyl)cyclohexan-1-amine

C25H33NO2S — CID 122658425

About 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-methylsulfanylethyl)cyclohexan-1-amine

4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-methylsulfanylethyl)cyclohexan-1-amine (PubChem CID 122658425) has the molecular formula C25H33NO2S and a molecular weight of 411.61 g/mol. Its IUPAC name is 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-methylsulfanylethyl)cyclohexan-1-amine.

Molecular Properties

• Compound Name: 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-methylsulfanylethyl)cyclohexan-1-amine
• PubChem CID: 122658425
• Molecular Formula: C25H33NO2S
• Molecular Weight: 411.61 g/mol
• Exact Mass: 411.22
• IUPAC Name: 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-methylsulfanylethyl)cyclohexan-1-amine
• SMILES: CSCCNC1CCC(Oc2ccc3c(c2)CCC(c2ccccc2C)O3)CC1
• InChI: InChI=1S/C25H33NO2S/c1-18-5-3-4-6-23(18)25-13-7-19-17-22(12-14-24(19)28-25)27-21-10-8-20(9-11-21)26-15-16-29-2/h3-6,12,14,17,20-21,25-26H,7-11,13,15-16H2,1-2H3
• InChIKey: MZWIZOBFFWUMCB-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.61
LogP ≤ 5	5.70
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 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-methylsulfanylethyl)cyclohexan-1-amine?

The IUPAC name of 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-methylsulfanylethyl)cyclohexan-1-amine (CID 122658425) is 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-methylsulfanylethyl)cyclohexan-1-amine.

What is the SMILES notation for 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-methylsulfanylethyl)cyclohexan-1-amine?

The canonical SMILES for 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-methylsulfanylethyl)cyclohexan-1-amine is CSCCNC1CCC(Oc2ccc3c(c2)CCC(c2ccccc2C)O3)CC1.

What is the InChIKey of 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-methylsulfanylethyl)cyclohexan-1-amine?

The InChIKey is MZWIZOBFFWUMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2S/c1-18-5-3-4-6-23(18)25-13-7-19-17-22(12-14-24(19)28-25)27-21-10-8-20(9-11-21)26-15-16-29-2/h3-6,12,14,17,20-21,25-26H,7-11,13,15-16H2,1-2H3.

What are the key properties of 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-methylsulfanylethyl)cyclohexan-1-amine?

4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-methylsulfanylethyl)cyclohexan-1-amine has a molecular weight of 411.61 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(2-methylsulfanylethyl)cyclohexan-1-amine is sourced from PubChem (CID 122658425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).