4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline

C26H29N3O4 — CID 141405014

About 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline

4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 141405014) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

• Compound Name: 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline
• PubChem CID: 141405014
• Molecular Formula: C26H29N3O4
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.22
• IUPAC Name: 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NCc3ccccc3[N+](=O)[O-])cc1)CC2
• InChI: InChI=1S/C26H29N3O4/c1-32-25-15-20-12-14-28(18-22(20)16-26(25)33-2)13-11-19-7-9-23(10-8-19)27-17-21-5-3-4-6-24(21)29(30)31/h3-10,15-16,27H,11-14,17-18H2,1-2H3
• InChIKey: ZAFAIZGHHRLVJT-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 76.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline?

The IUPAC name of 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline (CID 141405014) is 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline.

What is the SMILES notation for 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline?

The canonical SMILES for 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline is COc1cc2c(cc1OC)CN(CCc1ccc(NCc3ccccc3[N+](=O)[O-])cc1)CC2.

What is the InChIKey of 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline?

The InChIKey is ZAFAIZGHHRLVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-32-25-15-20-12-14-28(18-22(20)16-26(25)33-2)13-11-19-7-9-23(10-8-19)27-17-21-5-3-4-6-24(21)29(30)31/h3-10,15-16,27H,11-14,17-18H2,1-2H3.

What are the key properties of 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline?

4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline has a molecular weight of 447.54 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 141405014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).