4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine

C26H36N6O5 — CID 160838877

IUPAC4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine
SMILESNCC1CCNCC1.O=Cc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(/C=N/CC2CCNCC2)cc1
InChIInChI=1S/C13H17N3O2.C7H5NO3.C6H14N2/c17-16(18)13-3-1-11(2-4-13)9-15-10-12-5-7-14-8-6-12;9-5-6-1-3-7(4-2-6)8(10)11;7-5-6-1-3-8-4-2-6/h1-4,9,12,14H,5-8,10H2;1-5H;6,8H,1-5,7H2/b15-9+;;
InChIKeySHTMSMXZYCIEEQ-CBNWXSEKSA-N
MW512.61 g/mol
LogP3.37
Rot. Bonds7

About 4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine

4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine (PubChem CID 160838877) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine.

Molecular Properties

Compound Name4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine
PubChem CID160838877
Molecular FormulaC26H36N6O5
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC Name4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine
SMILESNCC1CCNCC1.O=Cc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(/C=N/CC2CCNCC2)cc1
InChIInChI=1S/C13H17N3O2.C7H5NO3.C6H14N2/c17-16(18)13-3-1-11(2-4-13)9-15-10-12-5-7-14-8-6-12;9-5-6-1-3-7(4-2-6)8(10)11;7-5-6-1-3-8-4-2-6/h1-4,9,12,14H,5-8,10H2;1-5H;6,8H,1-5,7H2/b15-9+;;
InChIKeySHTMSMXZYCIEEQ-CBNWXSEKSA-N
XLogP3.37
TPSA165.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine?
The IUPAC name of 4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine (CID 160838877) is 4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine.
What is the SMILES notation for 4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine?
The canonical SMILES for 4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine is NCC1CCNCC1.O=Cc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(/C=N/CC2CCNCC2)cc1.
What is the InChIKey of 4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine?
The InChIKey is SHTMSMXZYCIEEQ-CBNWXSEKSA-N. The full InChI is InChI=1S/C13H17N3O2.C7H5NO3.C6H14N2/c17-16(18)13-3-1-11(2-4-13)9-15-10-12-5-7-14-8-6-12;9-5-6-1-3-7(4-2-6)8(10)11;7-5-6-1-3-8-4-2-6/h1-4,9,12,14H,5-8,10H2;1-5H;6,8H,1-5,7H2/b15-9+;;.
What are the key properties of 4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine?
4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine has a molecular weight of 512.61 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobenzaldehyde;1-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)methanimine;piperidin-4-ylmethanamine is sourced from PubChem (CID 160838877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).