2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine

C12H18N4O2 — CID 28913887

IUPAC2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
SMILESNCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H18N4O2/c13-5-6-14-7-9-15(10-8-14)11-1-3-12(4-2-11)16(17)18/h1-4H,5-10,13H2
InChIKeyQOVMSYJDIIBFOX-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.68
Rot. Bonds4

About 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine

2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine (PubChem CID 28913887) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
PubChem CID28913887
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
SMILESNCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H18N4O2/c13-5-6-14-7-9-15(10-8-14)11-1-3-12(4-2-11)16(17)18/h1-4H,5-10,13H2
InChIKeyQOVMSYJDIIBFOX-UHFFFAOYSA-N
XLogP0.68
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 141409024
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
CID 69123468
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid
CID 23171931
1-(2,2-diphenylethyl)-4-(4-nitrophenyl)piperazine
CID 2845900
1-(2-azidoethyl)-4-(4-nitrophenyl)piperazine;1-(2-chloroethyl)-4-(4-nitrophenyl)piperazine
CID 158268369
2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
CID 19872049
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine?
The IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine (CID 28913887) is 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine?
The canonical SMILES for 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine is NCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine?
The InChIKey is QOVMSYJDIIBFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c13-5-6-14-7-9-15(10-8-14)11-1-3-12(4-2-11)16(17)18/h1-4H,5-10,13H2.
What are the key properties of 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine?
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine has a molecular weight of 250.30 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 28913887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).