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

C48H72Cl4N16 — CID 159953859

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

1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methylphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methylphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine (PubChem CID 159953859) has the molecular formula C48H72Cl4N16 and a molecular weight of 1015.03 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-methylphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methylphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine.

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-methylphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methylphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine
• PubChem CID: 159953859
• Molecular Formula: C48H72Cl4N16
• Molecular Weight: 1015.03 g/mol
• Exact Mass: 1012.49
• 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-methylphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methylphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine
• SMILES: CCC1CCCN1CNc1nc(Nc2ccc(C)c(Cl)c2)nc(NC2CN3CCC2CC3)n1.CCN1CCCC1CN.Cc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1Cl.NC1CN2CCC1CC2
• InChI: InChI=1S/C24H35ClN8.C10H7Cl3N4.C7H14N2.C7H16N2/c1-3-19-5-4-10-33(19)15-26-22-29-23(27-18-7-6-16(2)20(25)13-18)31-24(30-22)28-21-14-32-11-8-17(21)9-12-32;1-5-2-3-6(4-7(5)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/h6-7,13,17,19,21H,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
• InChIKey: OCLQCTKRSZOPHC-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 190.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1015.03
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-methylphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methylphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine?

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-methylphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methylphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine (CID 159953859) is 1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methylphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methylphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine.

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-methylphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methylphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine?

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-methylphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methylphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine is CCC1CCCN1CNc1nc(Nc2ccc(C)c(Cl)c2)nc(NC2CN3CCC2CC3)n1.CCN1CCCC1CN.Cc1ccc(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-methylphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methylphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine?

The InChIKey is OCLQCTKRSZOPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN8.C10H7Cl3N4.C7H14N2.C7H16N2/c1-3-19-5-4-10-33(19)15-26-22-29-23(27-18-7-6-16(2)20(25)13-18)31-24(30-22)28-21-14-32-11-8-17(21)9-12-32;1-5-2-3-6(4-7(5)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/h6-7,13,17,19,21H,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.

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-methylphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methylphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine?

1-azabicyclo[2.2.2]octan-3-amine;2-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N-(3-chloro-4-methylphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methylphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine has a molecular weight of 1015.03 g/mol, XLogP of 8.68, 12 rotatable bonds, 6 hydrogen bond donors, and 16 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-methylphenyl)-6-N-[(2-ethylpyrrolidin-1-yl)methyl]-1,3,5-triazine-2,4,6-triamine;4,6-dichloro-N-(3-chloro-4-methylphenyl)-1,3,5-triazin-2-amine;(1-ethylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 159953859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).