N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine

C29H33N5 — CID 16730517

About N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine

N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine (PubChem CID 16730517) has the molecular formula C29H33N5 and a molecular weight of 451.62 g/mol. Its IUPAC name is N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine.

Molecular Properties

• Compound Name: N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine
• PubChem CID: 16730517
• Molecular Formula: C29H33N5
• Molecular Weight: 451.62 g/mol
• Exact Mass: 451.27
• IUPAC Name: N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine
• SMILES: CCN(CCc1ccccc1)Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12
• InChI: InChI=1S/C29H33N5/c1-6-32(16-14-24-11-8-7-9-12-24)19-26-23(5)31-29-33(26)25-13-10-15-30-28(25)34(29)27-21(3)17-20(2)18-22(27)4/h7-13,15,17-18H,6,14,16,19H2,1-5H3
• InChIKey: YJVHONZZJXYMFG-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 38.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.62
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine?

The IUPAC name of N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine (CID 16730517) is N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine.

What is the SMILES notation for N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine?

The canonical SMILES for N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine is CCN(CCc1ccccc1)Cc1c(C)nc2n(-c3c(C)cc(C)cc3C)c3ncccc3n12.

What is the InChIKey of N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine?

The InChIKey is YJVHONZZJXYMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5/c1-6-32(16-14-24-11-8-7-9-12-24)19-26-23(5)31-29-33(26)25-13-10-15-30-28(25)34(29)27-21(3)17-20(2)18-22(27)4/h7-13,15,17-18H,6,14,16,19H2,1-5H3.

What are the key properties of N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine?

N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine has a molecular weight of 451.62 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[[4-methyl-7-(2,4,6-trimethylphenyl)-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-2-phenylethanamine is sourced from PubChem (CID 16730517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).