5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline

C19H24N4O2 — CID 2891368

IUPAC5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1
InChIInChI=1S/C19H24N4O2/c1-21-11-13-22(14-12-21)17-7-8-19(23(24)25)18(15-17)20-10-9-16-5-3-2-4-6-16/h2-8,15,20H,9-14H2,1H3
InChIKeyDVVLFHJJRRSZPW-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.00
Rot. Bonds6

About 5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline

5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline (PubChem CID 2891368) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline
PubChem CID2891368
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1
InChIInChI=1S/C19H24N4O2/c1-21-11-13-22(14-12-21)17-7-8-19(23(24)25)18(15-17)20-10-9-16-5-3-2-4-6-16/h2-8,15,20H,9-14H2,1H3
InChIKeyDVVLFHJJRRSZPW-UHFFFAOYSA-N
XLogP3.00
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
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-(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-benzyl-2-nitro-5-piperazin-1-ylaniline
CID 2771410
N-[5-(4-Morpholinyl)-2-nitrophenyl]-alpha-phenylbenzenemethanamine
CID 2870770

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline (CID 2891368) is 5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline is CN1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline?
The InChIKey is DVVLFHJJRRSZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-21-11-13-22(14-12-21)17-7-8-19(23(24)25)18(15-17)20-10-9-16-5-3-2-4-6-16/h2-8,15,20H,9-14H2,1H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline?
5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline has a molecular weight of 340.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-2-nitro-N-(2-phenylethyl)aniline is sourced from PubChem (CID 2891368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).