7-(2,6-dimethylphenyl)-5-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine

C28H31N5O — CID 11554258

About 7-(2,6-dimethylphenyl)-5-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine

7-(2,6-dimethylphenyl)-5-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine (PubChem CID 11554258) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 7-(2,6-dimethylphenyl)-5-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine.

Molecular Properties

• Compound Name: 7-(2,6-dimethylphenyl)-5-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
• PubChem CID: 11554258
• Molecular Formula: C28H31N5O
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.25
• IUPAC Name: 7-(2,6-dimethylphenyl)-5-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
• SMILES: Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCCN4CCCC4)c3)nnc2c1
• InChI: InChI=1S/C28H31N5O/c1-19-8-6-9-20(2)26(19)22-16-21(3)27-25(17-22)31-32-28(30-27)29-23-10-7-11-24(18-23)34-15-14-33-12-4-5-13-33/h6-11,16-18H,4-5,12-15H2,1-3H3,(H,29,30,32)
• InChIKey: DEUUCYCGMWGKGM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethylphenyl)-5-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?

The IUPAC name of 7-(2,6-dimethylphenyl)-5-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine (CID 11554258) is 7-(2,6-dimethylphenyl)-5-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine.

What is the SMILES notation for 7-(2,6-dimethylphenyl)-5-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?

The canonical SMILES for 7-(2,6-dimethylphenyl)-5-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCCN4CCCC4)c3)nnc2c1.

What is the InChIKey of 7-(2,6-dimethylphenyl)-5-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?

The InChIKey is DEUUCYCGMWGKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-19-8-6-9-20(2)26(19)22-16-21(3)27-25(17-22)31-32-28(30-27)29-23-10-7-11-24(18-23)34-15-14-33-12-4-5-13-33/h6-11,16-18H,4-5,12-15H2,1-3H3,(H,29,30,32).

What are the key properties of 7-(2,6-dimethylphenyl)-5-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?

7-(2,6-dimethylphenyl)-5-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine has a molecular weight of 453.59 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,6-dimethylphenyl)-5-methyl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 11554258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).