2-amino-4,5-dimethoxybenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dimethoxyaniline;ethane-1,2-diamine

C22H33N7O4 — CID 157172635

About 2-amino-4,5-dimethoxybenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dimethoxyaniline;ethane-1,2-diamine

2-amino-4,5-dimethoxybenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dimethoxyaniline;ethane-1,2-diamine (PubChem CID 157172635) has the molecular formula C22H33N7O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-amino-4,5-dimethoxybenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dimethoxyaniline;ethane-1,2-diamine.

Molecular Properties

• Compound Name: 2-amino-4,5-dimethoxybenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dimethoxyaniline;ethane-1,2-diamine
• PubChem CID: 157172635
• Molecular Formula: C22H33N7O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.26
• IUPAC Name: 2-amino-4,5-dimethoxybenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dimethoxyaniline;ethane-1,2-diamine
• SMILES: COc1cc(N)c(C#N)cc1OC.COc1cc(N)c(C2=NCCN2)cc1OC.NCCN
• InChI: InChI=1S/C11H15N3O2.C9H10N2O2.C2H8N2/c1-15-9-5-7(11-13-3-4-14-11)8(12)6-10(9)16-2;1-12-8-3-6(5-10)7(11)4-9(8)13-2;3-1-2-4/h5-6H,3-4,12H2,1-2H3,(H,13,14);3-4H,11H2,1-2H3;1-4H2
• InChIKey: ANQNLMYDLHAJDL-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 189.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethoxybenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dimethoxyaniline;ethane-1,2-diamine?

The IUPAC name of 2-amino-4,5-dimethoxybenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dimethoxyaniline;ethane-1,2-diamine (CID 157172635) is 2-amino-4,5-dimethoxybenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dimethoxyaniline;ethane-1,2-diamine.

What is the SMILES notation for 2-amino-4,5-dimethoxybenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dimethoxyaniline;ethane-1,2-diamine?

The canonical SMILES for 2-amino-4,5-dimethoxybenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dimethoxyaniline;ethane-1,2-diamine is COc1cc(N)c(C#N)cc1OC.COc1cc(N)c(C2=NCCN2)cc1OC.NCCN.

What is the InChIKey of 2-amino-4,5-dimethoxybenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dimethoxyaniline;ethane-1,2-diamine?

The InChIKey is ANQNLMYDLHAJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2.C9H10N2O2.C2H8N2/c1-15-9-5-7(11-13-3-4-14-11)8(12)6-10(9)16-2;1-12-8-3-6(5-10)7(11)4-9(8)13-2;3-1-2-4/h5-6H,3-4,12H2,1-2H3,(H,13,14);3-4H,11H2,1-2H3;1-4H2.

What are the key properties of 2-amino-4,5-dimethoxybenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dimethoxyaniline;ethane-1,2-diamine?

2-amino-4,5-dimethoxybenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dimethoxyaniline;ethane-1,2-diamine has a molecular weight of 459.55 g/mol, XLogP of 0.70, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,5-dimethoxybenzonitrile;2-(4,5-dihydro-1H-imidazol-2-yl)-4,5-dimethoxyaniline;ethane-1,2-diamine is sourced from PubChem (CID 157172635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).