N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine

C26H33F2NO — CID 23502681

About N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine

N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine (PubChem CID 23502681) has the molecular formula C26H33F2NO and a molecular weight of 413.55 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine.

Molecular Properties

• Compound Name: N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine
• PubChem CID: 23502681
• Molecular Formula: C26H33F2NO
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.25
• IUPAC Name: N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine
• SMILES: Cc1cccc(C)c1C(CNCC1CC=CCC1)OCCCc1c(F)cccc1F
• InChI: InChI=1S/C26H33F2NO/c1-19-9-6-10-20(2)26(19)25(18-29-17-21-11-4-3-5-12-21)30-16-8-13-22-23(27)14-7-15-24(22)28/h3-4,6-7,9-10,14-15,21,25,29H,5,8,11-13,16-18H2,1-2H3
• InChIKey: MUSBIQLMXUREOM-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.55
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine?

The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine (CID 23502681) is N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine.

What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine?

The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine is Cc1cccc(C)c1C(CNCC1CC=CCC1)OCCCc1c(F)cccc1F.

What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine?

The InChIKey is MUSBIQLMXUREOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2NO/c1-19-9-6-10-20(2)26(19)25(18-29-17-21-11-4-3-5-12-21)30-16-8-13-22-23(27)14-7-15-24(22)28/h3-4,6-7,9-10,14-15,21,25,29H,5,8,11-13,16-18H2,1-2H3.

What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine?

N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine has a molecular weight of 413.55 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohex-3-en-1-ylmethyl)-2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethanamine is sourced from PubChem (CID 23502681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).