N-benzyl-2-nitro-5-piperazin-1-ylaniline

C17H20N4O2 — CID 2771410

IUPACN-benzyl-2-nitro-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccccc1
InChIInChI=1S/C17H20N4O2/c22-21(23)17-7-6-15(20-10-8-18-9-11-20)12-16(17)19-13-14-4-2-1-3-5-14/h1-7,12,18-19H,8-11,13H2
InChIKeyCBTLBNSQWKCFPH-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.62
Rot. Bonds5

About N-benzyl-2-nitro-5-piperazin-1-ylaniline

N-benzyl-2-nitro-5-piperazin-1-ylaniline (PubChem CID 2771410) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-benzyl-2-nitro-5-piperazin-1-ylaniline.

Molecular Properties

Compound NameN-benzyl-2-nitro-5-piperazin-1-ylaniline
PubChem CID2771410
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-benzyl-2-nitro-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccccc1
InChIInChI=1S/C17H20N4O2/c22-21(23)17-7-6-15(20-10-8-18-9-11-20)12-16(17)19-13-14-4-2-1-3-5-14/h1-7,12,18-19H,8-11,13H2
InChIKeyCBTLBNSQWKCFPH-UHFFFAOYSA-N
XLogP2.62
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Bis(2,4-dinitrophenyl)ethylenediamine
CID 99481
1-Benzyl-N-(2-nitrophenyl)piperidin-4-amine
CID 81675
5-(4-Methylpiperazin-1-yl)-2-nitroaniline
CID 2760034
2,4-Dinitro-4'-methyldiphenylamine
CID 256356
US9205085, Msx-203
CID 8241714
1-(Cyclohexylmethyl)-4-(4-nitrophenyl)piperazine
CID 2845860
1-(4-Nitro-3-piperidin-1-ylphenyl)piperazine
CID 2867076
N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2974347
N-Picryl-p-toluidine
CID 291921
2-Nitro-5-(1-piperazinyl)aniline
CID 602112
N-(2-nitro-5-piperazin-1-ylphenyl)-N-(2-phenylethyl)amine
CID 616691
N-[5-(4-Morpholinyl)-2-nitrophenyl]-alpha-phenylbenzenemethanamine
CID 2870770

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-nitro-5-piperazin-1-ylaniline?
The IUPAC name of N-benzyl-2-nitro-5-piperazin-1-ylaniline (CID 2771410) is N-benzyl-2-nitro-5-piperazin-1-ylaniline.
What is the SMILES notation for N-benzyl-2-nitro-5-piperazin-1-ylaniline?
The canonical SMILES for N-benzyl-2-nitro-5-piperazin-1-ylaniline is O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccccc1.
What is the InChIKey of N-benzyl-2-nitro-5-piperazin-1-ylaniline?
The InChIKey is CBTLBNSQWKCFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-21(23)17-7-6-15(20-10-8-18-9-11-20)12-16(17)19-13-14-4-2-1-3-5-14/h1-7,12,18-19H,8-11,13H2.
What are the key properties of N-benzyl-2-nitro-5-piperazin-1-ylaniline?
N-benzyl-2-nitro-5-piperazin-1-ylaniline has a molecular weight of 312.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-nitro-5-piperazin-1-ylaniline is sourced from PubChem (CID 2771410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).