1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine

C13H17N3O2 — CID 59334459

IUPAC1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/CC2CCNCC2)cc1
InChIInChI=1S/C13H17N3O2/c17-16(18)13-3-1-11(2-4-13)9-15-10-12-5-7-14-8-6-12/h1-4,9,12,14H,5-8,10H2/b15-9+
InChIKeyVWKGNPMWTKRFOO-OQLLNIDSSA-N
MW247.30 g/mol
LogP2.01
Rot. Bonds4

About 1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine

1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine (PubChem CID 59334459) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine
PubChem CID59334459
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/CC2CCNCC2)cc1
InChIInChI=1S/C13H17N3O2/c17-16(18)13-3-1-11(2-4-13)9-15-10-12-5-7-14-8-6-12/h1-4,9,12,14H,5-8,10H2/b15-9+
InChIKeyVWKGNPMWTKRFOO-OQLLNIDSSA-N
XLogP2.01
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine?
The IUPAC name of 1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine (CID 59334459) is 1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine?
The canonical SMILES for 1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine is O=[N+]([O-])c1ccc(/C=N/CC2CCNCC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine?
The InChIKey is VWKGNPMWTKRFOO-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-16(18)13-3-1-11(2-4-13)9-15-10-12-5-7-14-8-6-12/h1-4,9,12,14H,5-8,10H2/b15-9+.
What are the key properties of 1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine?
1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine has a molecular weight of 247.30 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine is sourced from PubChem (CID 59334459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).