N-[3-(2-fluorophenyl)butyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,8-tetrahydro-1H-benzo[7]annulen-6-amine

C26H32FN3 — CID 142111088

About N-[3-(2-fluorophenyl)butyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,8-tetrahydro-1H-benzo[7]annulen-6-amine

N-[3-(2-fluorophenyl)butyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,8-tetrahydro-1H-benzo[7]annulen-6-amine (PubChem CID 142111088) has the molecular formula C26H32FN3 and a molecular weight of 405.56 g/mol. Its IUPAC name is N-[3-(2-fluorophenyl)butyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,8-tetrahydro-1H-benzo[7]annulen-6-amine.

Molecular Properties

• Compound Name: N-[3-(2-fluorophenyl)butyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,8-tetrahydro-1H-benzo[7]annulen-6-amine
• PubChem CID: 142111088
• Molecular Formula: C26H32FN3
• Molecular Weight: 405.56 g/mol
• Exact Mass: 405.26
• IUPAC Name: N-[3-(2-fluorophenyl)butyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,8-tetrahydro-1H-benzo[7]annulen-6-amine
• SMILES: CC(CCN(Cc1nccn1C)C1=CCC=C2CCCCC2=C1)c1ccccc1F
• InChI: InChI=1S/C26H32FN3/c1-20(24-12-5-6-13-25(24)27)14-16-30(19-26-28-15-17-29(26)2)23-11-7-10-21-8-3-4-9-22(21)18-23/h5-6,10-13,15,17-18,20H,3-4,7-9,14,16,19H2,1-2H3
• InChIKey: FPEXDQLVWFSBRY-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.56
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluorophenyl)butyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,8-tetrahydro-1H-benzo[7]annulen-6-amine?

The IUPAC name of N-[3-(2-fluorophenyl)butyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,8-tetrahydro-1H-benzo[7]annulen-6-amine (CID 142111088) is N-[3-(2-fluorophenyl)butyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,8-tetrahydro-1H-benzo[7]annulen-6-amine.

What is the SMILES notation for N-[3-(2-fluorophenyl)butyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,8-tetrahydro-1H-benzo[7]annulen-6-amine?

The canonical SMILES for N-[3-(2-fluorophenyl)butyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,8-tetrahydro-1H-benzo[7]annulen-6-amine is CC(CCN(Cc1nccn1C)C1=CCC=C2CCCCC2=C1)c1ccccc1F.

What is the InChIKey of N-[3-(2-fluorophenyl)butyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,8-tetrahydro-1H-benzo[7]annulen-6-amine?

The InChIKey is FPEXDQLVWFSBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3/c1-20(24-12-5-6-13-25(24)27)14-16-30(19-26-28-15-17-29(26)2)23-11-7-10-21-8-3-4-9-22(21)18-23/h5-6,10-13,15,17-18,20H,3-4,7-9,14,16,19H2,1-2H3.

What are the key properties of N-[3-(2-fluorophenyl)butyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,8-tetrahydro-1H-benzo[7]annulen-6-amine?

N-[3-(2-fluorophenyl)butyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,8-tetrahydro-1H-benzo[7]annulen-6-amine has a molecular weight of 405.56 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-fluorophenyl)butyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,4,8-tetrahydro-1H-benzo[7]annulen-6-amine is sourced from PubChem (CID 142111088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).