1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;methane

C50H80Cl4N16O2 — CID 159856818

About 1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;methane

1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;methane (PubChem CID 159856818) has the molecular formula C50H80Cl4N16O2 and a molecular weight of 1079.11 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;methane.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;methane
• PubChem CID: 159856818
• Molecular Formula: C50H80Cl4N16O2
• Molecular Weight: 1079.11 g/mol
• Exact Mass: 1076.54
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;methane
• SMILES: C.C.CCC1CCCN1CNc1nc(Nc2ccc(OC)c(Cl)c2)nc(NC2CN3CCC2CC3)n1.CCN1CCCC1CN.COc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1Cl.NC1CN2CCC1CC2
• InChI: InChI=1S/C24H35ClN8O.C10H7Cl3N4O.C7H14N2.C7H16N2.2CH4/c1-3-18-5-4-10-33(18)15-26-22-29-23(27-17-6-7-21(34-2)19(25)13-17)31-24(30-22)28-20-14-32-11-8-16(20)9-12-32;1-18-7-3-2-5(4-6(7)11)14-10-16-8(12)15-9(13)17-10;8-7-5-9-3-1-6(7)2-4-9;1-2-9-5-3-4-7(9)6-8;;/h6-7,13,16,18,20H,3-5,8-12,14-15H2,1-2H3,(H3,26,27,28,29,30,31);2-4H,1H3,(H,14,15,16,17);6-7H,1-5,8H2;7H,2-6,8H2,1H3;2*1H4
• InChIKey: NQQDCIWOQADSDE-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 208.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1079.11
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;methane?

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;methane (CID 159856818) is 1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;methane.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;methane?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;methane is C.C.CCC1CCCN1CNc1nc(Nc2ccc(OC)c(Cl)c2)nc(NC2CN3CCC2CC3)n1.CCN1CCCC1CN.COc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1Cl.NC1CN2CCC1CC2.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;methane?

The InChIKey is NQQDCIWOQADSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN8O.C10H7Cl3N4O.C7H14N2.C7H16N2.2CH4/c1-3-18-5-4-10-33(18)15-26-22-29-23(27-17-6-7-21(34-2)19(25)13-17)31-24(30-22)28-20-14-32-11-8-16(20)9-12-32;1-18-7-3-2-5(4-6(7)11)14-10-16-8(12)15-9(13)17-10;8-7-5-9-3-1-6(7)2-4-9;1-2-9-5-3-4-7(9)6-8;;/h6-7,13,16,18,20H,3-5,8-12,14-15H2,1-2H3,(H3,26,27,28,29,30,31);2-4H,1H3,(H,14,15,16,17);6-7H,1-5,8H2;7H,2-6,8H2,1H3;2*1H4.

What are the key properties of 1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;methane?

1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;methane has a molecular weight of 1079.11 g/mol, XLogP of 9.35, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine;methane is sourced from PubChem (CID 159856818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).