2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine

C14H20IN3O2 — CID 66082496

IUPAC2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine
SMILESCNCCC1CCN(c2ccc(I)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20IN3O2/c1-16-7-4-11-5-8-17(9-6-11)13-3-2-12(15)10-14(13)18(19)20/h2-3,10-11,16H,4-9H2,1H3
InChIKeyJLLZPVIOCUOLJU-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.03
Rot. Bonds5

About 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine

2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine (PubChem CID 66082496) has the molecular formula C14H20IN3O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine
PubChem CID66082496
Molecular FormulaC14H20IN3O2
Molecular Weight389.24 g/mol
Exact Mass389.06
IUPAC Name2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine
SMILESCNCCC1CCN(c2ccc(I)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20IN3O2/c1-16-7-4-11-5-8-17(9-6-11)13-3-2-12(15)10-14(13)18(19)20/h2-3,10-11,16H,4-9H2,1H3
InChIKeyJLLZPVIOCUOLJU-UHFFFAOYSA-N
XLogP3.03
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine
CID 115556108
1-[1-(4-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63249355
3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315373
N-methyl-2-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]ethanamine
CID 104540865
2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 66066627
1-[1-(4-iodo-2-nitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 66080118
3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine
CID 133274314
3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79735870
2-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 71865356
5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
CID 114894032
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine
CID 104508244

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine?
The IUPAC name of 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine (CID 66082496) is 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine is CNCCC1CCN(c2ccc(I)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine?
The InChIKey is JLLZPVIOCUOLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3O2/c1-16-7-4-11-5-8-17(9-6-11)13-3-2-12(15)10-14(13)18(19)20/h2-3,10-11,16H,4-9H2,1H3.
What are the key properties of 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine?
2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine has a molecular weight of 389.24 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine is sourced from PubChem (CID 66082496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).