1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N,N-dimethylbut-1-en-1-amine

C25H30ClFN2 — CID 123193997

About 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N,N-dimethylbut-1-en-1-amine

1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N,N-dimethylbut-1-en-1-amine (PubChem CID 123193997) has the molecular formula C25H30ClFN2 and a molecular weight of 412.98 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N,N-dimethylbut-1-en-1-amine.

Molecular Properties

• Compound Name: 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N,N-dimethylbut-1-en-1-amine
• PubChem CID: 123193997
• Molecular Formula: C25H30ClFN2
• Molecular Weight: 412.98 g/mol
• Exact Mass: 412.21
• IUPAC Name: 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N,N-dimethylbut-1-en-1-amine
• SMILES: CCC=C(c1ccc2c(c1)C1(CCCC1)CC(c1cc(Cl)ccc1F)N2)N(C)C
• InChI: InChI=1S/C25H30ClFN2/c1-4-7-24(29(2)3)17-8-11-22-20(14-17)25(12-5-6-13-25)16-23(28-22)19-15-18(26)9-10-21(19)27/h7-11,14-15,23,28H,4-6,12-13,16H2,1-3H3
• InChIKey: JEOWXWJWVCMFSN-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.98
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N,N-dimethylbut-1-en-1-amine?

The IUPAC name of 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N,N-dimethylbut-1-en-1-amine (CID 123193997) is 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N,N-dimethylbut-1-en-1-amine.

What is the SMILES notation for 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N,N-dimethylbut-1-en-1-amine?

The canonical SMILES for 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N,N-dimethylbut-1-en-1-amine is CCC=C(c1ccc2c(c1)C1(CCCC1)CC(c1cc(Cl)ccc1F)N2)N(C)C.

What is the InChIKey of 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N,N-dimethylbut-1-en-1-amine?

The InChIKey is JEOWXWJWVCMFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN2/c1-4-7-24(29(2)3)17-8-11-22-20(14-17)25(12-5-6-13-25)16-23(28-22)19-15-18(26)9-10-21(19)27/h7-11,14-15,23,28H,4-6,12-13,16H2,1-3H3.

What are the key properties of 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N,N-dimethylbut-1-en-1-amine?

1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N,N-dimethylbut-1-en-1-amine has a molecular weight of 412.98 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chloro-2-fluorophenyl)spiro[2,3-dihydro-1H-quinoline-4,1'-cyclopentane]-6-yl]-N,N-dimethylbut-1-en-1-amine is sourced from PubChem (CID 123193997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).