[1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine

C12H17IN4O2 — CID 80506352

IUPAC[1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2I)C(CN)C1
InChIInChI=1S/C12H17IN4O2/c1-15-4-5-16(10(7-14)8-15)12-3-2-9(17(18)19)6-11(12)13/h2-3,6,10H,4-5,7-8,14H2,1H3
InChIKeyIIQFPUHQSDWFIO-UHFFFAOYSA-N
MW376.20 g/mol
LogP1.28
Rot. Bonds3

About [1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine

[1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine (PubChem CID 80506352) has the molecular formula C12H17IN4O2 and a molecular weight of 376.20 g/mol. Its IUPAC name is [1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
PubChem CID80506352
Molecular FormulaC12H17IN4O2
Molecular Weight376.20 g/mol
Exact Mass376.04
IUPAC Name[1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2I)C(CN)C1
InChIInChI=1S/C12H17IN4O2/c1-15-4-5-16(10(7-14)8-15)12-3-2-9(17(18)19)6-11(12)13/h2-3,6,10H,4-5,7-8,14H2,1H3
InChIKeyIIQFPUHQSDWFIO-UHFFFAOYSA-N
XLogP1.28
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-methyl-1-(5-methyl-2-nitrophenyl)piperazin-2-yl]methanamine
CID 80506472
[1-(3-fluoro-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
CID 80506290
[1-(5-methoxy-2-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
CID 80506517
[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 66094331
[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 80504134
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 80503915
[4-methyl-1-(4-nitrophenyl)piperazin-2-yl]methanol
CID 155147218
1-[4-(2-iodo-4-nitrophenyl)morpholin-2-yl]ethanamine
CID 115315849
[4-methyl-1-(5-methyl-4-nitro-2-pyridinyl)piperazin-2-yl]methanamine
CID 83271655
2-(2-iodo-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892093
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-5-fluorobenzamide
CID 80506422

Frequently Asked Questions

What is the IUPAC name of [1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine?
The IUPAC name of [1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine (CID 80506352) is [1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine.
What is the SMILES notation for [1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine?
The canonical SMILES for [1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine is CN1CCN(c2ccc([N+](=O)[O-])cc2I)C(CN)C1.
What is the InChIKey of [1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine?
The InChIKey is IIQFPUHQSDWFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN4O2/c1-15-4-5-16(10(7-14)8-15)12-3-2-9(17(18)19)6-11(12)13/h2-3,6,10H,4-5,7-8,14H2,1H3.
What are the key properties of [1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine?
[1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine has a molecular weight of 376.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine is sourced from PubChem (CID 80506352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).