2-N,2-N-bis(pyridin-2-ylmethyl)benzene-1,2-diamine;ethanol;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline

C38H40N8O3 — CID 158255464

About 2-N,2-N-bis(pyridin-2-ylmethyl)benzene-1,2-diamine;ethanol;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline

2-N,2-N-bis(pyridin-2-ylmethyl)benzene-1,2-diamine;ethanol;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline (PubChem CID 158255464) has the molecular formula C38H40N8O3 and a molecular weight of 656.79 g/mol. Its IUPAC name is 2-N,2-N-bis(pyridin-2-ylmethyl)benzene-1,2-diamine;ethanol;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline.

Molecular Properties

• Compound Name: 2-N,2-N-bis(pyridin-2-ylmethyl)benzene-1,2-diamine;ethanol;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline
• PubChem CID: 158255464
• Molecular Formula: C38H40N8O3
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.32
• IUPAC Name: 2-N,2-N-bis(pyridin-2-ylmethyl)benzene-1,2-diamine;ethanol;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline
• SMILES: CCO.Nc1ccccc1N(Cc1ccccn1)Cc1ccccn1.O=[N+]([O-])c1ccccc1N(Cc1ccccn1)Cc1ccccn1
• InChI: InChI=1S/C18H16N4O2.C18H18N4.C2H6O/c23-22(24)18-10-2-1-9-17(18)21(13-15-7-3-5-11-19-15)14-16-8-4-6-12-20-16;19-17-9-1-2-10-18(17)22(13-15-7-3-5-11-20-15)14-16-8-4-6-12-21-16;1-2-3/h1-12H,13-14H2;1-12H,13-14,19H2;3H,2H2,1H3
• InChIKey: GHFPUTIJIMFALW-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 147.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-N,2-N-bis(pyridin-2-ylmethyl)benzene-1,2-diamine;ethanol;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline?

The IUPAC name of 2-N,2-N-bis(pyridin-2-ylmethyl)benzene-1,2-diamine;ethanol;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline (CID 158255464) is 2-N,2-N-bis(pyridin-2-ylmethyl)benzene-1,2-diamine;ethanol;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline.

What is the SMILES notation for 2-N,2-N-bis(pyridin-2-ylmethyl)benzene-1,2-diamine;ethanol;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline?

The canonical SMILES for 2-N,2-N-bis(pyridin-2-ylmethyl)benzene-1,2-diamine;ethanol;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline is CCO.Nc1ccccc1N(Cc1ccccn1)Cc1ccccn1.O=[N+]([O-])c1ccccc1N(Cc1ccccn1)Cc1ccccn1.

What is the InChIKey of 2-N,2-N-bis(pyridin-2-ylmethyl)benzene-1,2-diamine;ethanol;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline?

The InChIKey is GHFPUTIJIMFALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2.C18H18N4.C2H6O/c23-22(24)18-10-2-1-9-17(18)21(13-15-7-3-5-11-19-15)14-16-8-4-6-12-20-16;19-17-9-1-2-10-18(17)22(13-15-7-3-5-11-20-15)14-16-8-4-6-12-21-16;1-2-3/h1-12H,13-14H2;1-12H,13-14,19H2;3H,2H2,1H3.

What are the key properties of 2-N,2-N-bis(pyridin-2-ylmethyl)benzene-1,2-diamine;ethanol;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline?

2-N,2-N-bis(pyridin-2-ylmethyl)benzene-1,2-diamine;ethanol;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline has a molecular weight of 656.79 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,2-N-bis(pyridin-2-ylmethyl)benzene-1,2-diamine;ethanol;2-nitro-N,N-bis(pyridin-2-ylmethyl)aniline is sourced from PubChem (CID 158255464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).