2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;bis(4-[(4-nitro-2-pyridinyl)methyl]aniline)

C47H46ClN13O6 — CID 159030511

About 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;bis(4-[(4-nitro-2-pyridinyl)methyl]aniline)

2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;bis(4-[(4-nitro-2-pyridinyl)methyl]aniline) (PubChem CID 159030511) has the molecular formula C47H46ClN13O6 and a molecular weight of 924.42 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;bis(4-[(4-nitro-2-pyridinyl)methyl]aniline).

Molecular Properties

• Compound Name: 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;bis(4-[(4-nitro-2-pyridinyl)methyl]aniline)
• PubChem CID: 159030511
• Molecular Formula: C47H46ClN13O6
• Molecular Weight: 924.42 g/mol
• Exact Mass: 923.34
• IUPAC Name: 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;bis(4-[(4-nitro-2-pyridinyl)methyl]aniline)
• SMILES: Nc1ccc(Cc2cc(N)ccn2)cc1.Nc1ccc(Cc2cc([N+](=O)[O-])ccn2)cc1.Nc1ccc(Cc2cc([N+](=O)[O-])ccn2)cc1.Nc1ccc(N)cc1.O=[N+]([O-])c1ccnc(Cl)c1
• InChI: InChI=1S/2C12H11N3O2.C12H13N3.C6H8N2.C5H3ClN2O2/c2*13-10-3-1-9(2-4-10)7-11-8-12(15(16)17)5-6-14-11;13-10-3-1-9(2-4-10)7-12-8-11(14)5-6-15-12;7-5-1-2-6(8)4-3-5;6-5-3-4(8(9)10)1-2-7-5/h2*1-6,8H,7,13H2;1-6,8H,7,13H2,(H2,14,15);1-4H,7-8H2;1-3H
• InChIKey: JUVCOWQXDKYIFB-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 337.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	924.42
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;bis(4-[(4-nitro-2-pyridinyl)methyl]aniline)?

The IUPAC name of 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;bis(4-[(4-nitro-2-pyridinyl)methyl]aniline) (CID 159030511) is 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;bis(4-[(4-nitro-2-pyridinyl)methyl]aniline).

What is the SMILES notation for 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;bis(4-[(4-nitro-2-pyridinyl)methyl]aniline)?

The canonical SMILES for 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;bis(4-[(4-nitro-2-pyridinyl)methyl]aniline) is Nc1ccc(Cc2cc(N)ccn2)cc1.Nc1ccc(Cc2cc([N+](=O)[O-])ccn2)cc1.Nc1ccc(Cc2cc([N+](=O)[O-])ccn2)cc1.Nc1ccc(N)cc1.O=[N+]([O-])c1ccnc(Cl)c1.

What is the InChIKey of 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;bis(4-[(4-nitro-2-pyridinyl)methyl]aniline)?

The InChIKey is JUVCOWQXDKYIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11N3O2.C12H13N3.C6H8N2.C5H3ClN2O2/c2*13-10-3-1-9(2-4-10)7-11-8-12(15(16)17)5-6-14-11;13-10-3-1-9(2-4-10)7-12-8-11(14)5-6-15-12;7-5-1-2-6(8)4-3-5;6-5-3-4(8(9)10)1-2-7-5/h2*1-6,8H,7,13H2;1-6,8H,7,13H2,(H2,14,15);1-4H,7-8H2;1-3H.

What are the key properties of 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;bis(4-[(4-nitro-2-pyridinyl)methyl]aniline)?

2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;bis(4-[(4-nitro-2-pyridinyl)methyl]aniline) has a molecular weight of 924.42 g/mol, XLogP of 8.66, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-aminophenyl)methyl]pyridin-4-amine;benzene-1,4-diamine;2-chloro-4-nitropyridine;bis(4-[(4-nitro-2-pyridinyl)methyl]aniline) is sourced from PubChem (CID 159030511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).