3-(2-nitro-4-phenylanilino)propylazanium

C15H18N3O2+ — CID 5276861

IUPAC3-(2-nitro-4-phenylanilino)propylazanium
SMILES[NH3+]CCCNc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O2/c16-9-4-10-17-14-8-7-13(11-15(14)18(19)20)12-5-2-1-3-6-12/h1-3,5-8,11,17H,4,9-10,16H2/p+1
InChIKeyRLPFDJOMYJUZRW-UHFFFAOYSA-O
MW272.33 g/mol
LogP2.31
Rot. Bonds6

About 3-(2-nitro-4-phenylanilino)propylazanium

3-(2-nitro-4-phenylanilino)propylazanium (PubChem CID 5276861) has the molecular formula C15H18N3O2+ and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-(2-nitro-4-phenylanilino)propylazanium.

Molecular Properties

Compound Name3-(2-nitro-4-phenylanilino)propylazanium
PubChem CID5276861
Molecular FormulaC15H18N3O2+
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name3-(2-nitro-4-phenylanilino)propylazanium
SMILES[NH3+]CCCNc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O2/c16-9-4-10-17-14-8-7-13(11-15(14)18(19)20)12-5-2-1-3-6-12/h1-3,5-8,11,17H,4,9-10,16H2/p+1
InChIKeyRLPFDJOMYJUZRW-UHFFFAOYSA-O
XLogP2.31
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-nitro-4-phenylanilino)propylazanium?
The IUPAC name of 3-(2-nitro-4-phenylanilino)propylazanium (CID 5276861) is 3-(2-nitro-4-phenylanilino)propylazanium.
What is the SMILES notation for 3-(2-nitro-4-phenylanilino)propylazanium?
The canonical SMILES for 3-(2-nitro-4-phenylanilino)propylazanium is [NH3+]CCCNc1ccc(-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitro-4-phenylanilino)propylazanium?
The InChIKey is RLPFDJOMYJUZRW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N3O2/c16-9-4-10-17-14-8-7-13(11-15(14)18(19)20)12-5-2-1-3-6-12/h1-3,5-8,11,17H,4,9-10,16H2/p+1.
What are the key properties of 3-(2-nitro-4-phenylanilino)propylazanium?
3-(2-nitro-4-phenylanilino)propylazanium has a molecular weight of 272.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitro-4-phenylanilino)propylazanium is sourced from PubChem (CID 5276861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).