3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol

C17H20N6O4 — CID 3813441

About 3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol

3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol (PubChem CID 3813441) has the molecular formula C17H20N6O4 and a molecular weight of 372.39 g/mol. Its IUPAC name is 3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
• PubChem CID: 3813441
• Molecular Formula: C17H20N6O4
• Molecular Weight: 372.39 g/mol
• Exact Mass: 372.15
• IUPAC Name: 3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol
• SMILES: CN(C)c1ccc(Nc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1
• InChI: InChI=1S/C17H20N6O4/c1-22(2)12-6-4-11(5-7-12)19-13-10-14(18-8-3-9-24)17(23(25)26)16-15(13)20-27-21-16/h4-7,10,18-19,24H,3,8-9H2,1-2H3
• InChIKey: FMNXLWFQQKLVAC-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 129.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.39
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?

The IUPAC name of 3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol (CID 3813441) is 3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol.

What is the SMILES notation for 3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?

The canonical SMILES for 3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol is CN(C)c1ccc(Nc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1.

What is the InChIKey of 3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?

The InChIKey is FMNXLWFQQKLVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4/c1-22(2)12-6-4-11(5-7-12)19-13-10-14(18-8-3-9-24)17(23(25)26)16-15(13)20-27-21-16/h4-7,10,18-19,24H,3,8-9H2,1-2H3.

What are the key properties of 3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol?

3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol has a molecular weight of 372.39 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[4-(dimethylamino)anilino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]propan-1-ol is sourced from PubChem (CID 3813441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).