[1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine

C13H18IN3O2 — CID 66081113

IUPAC[1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine
SMILESCC1CCCC(CN)N1c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18IN3O2/c1-9-3-2-4-11(8-15)16(9)12-6-5-10(14)7-13(12)17(18)19/h5-7,9,11H,2-4,8,15H2,1H3
InChIKeySDEWORZLZOATSN-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.91
Rot. Bonds3

About [1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine

[1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine (PubChem CID 66081113) has the molecular formula C13H18IN3O2 and a molecular weight of 375.21 g/mol. Its IUPAC name is [1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine
PubChem CID66081113
Molecular FormulaC13H18IN3O2
Molecular Weight375.21 g/mol
Exact Mass375.04
IUPAC Name[1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine
SMILESCC1CCCC(CN)N1c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18IN3O2/c1-9-3-2-4-11(8-15)16(9)12-6-5-10(14)7-13(12)17(18)19/h5-7,9,11H,2-4,8,15H2,1H3
InChIKeySDEWORZLZOATSN-UHFFFAOYSA-N
XLogP2.91
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.91
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

1-[1-(4-iodo-2-nitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 66080118
3-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79735870
3-cyclopropyl-1-(4-iodo-2-nitrophenyl)azetidin-3-ol
CID 66080541
N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline
CID 66081514
3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine
CID 133274314
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 103594248
2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine
CID 66082496
5-(4-iodo-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212613
4-(2,6-dimethylpiperidin-1-yl)-3,5-dinitrobenzohydrazide
CID 132593791
4-iodo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-nitroaniline
CID 66065862
3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315373
N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876

Frequently Asked Questions

What is the IUPAC name of [1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine?
The IUPAC name of [1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine (CID 66081113) is [1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine.
What is the SMILES notation for [1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine?
The canonical SMILES for [1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine is CC1CCCC(CN)N1c1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of [1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine?
The InChIKey is SDEWORZLZOATSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O2/c1-9-3-2-4-11(8-15)16(9)12-6-5-10(14)7-13(12)17(18)19/h5-7,9,11H,2-4,8,15H2,1H3.
What are the key properties of [1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine?
[1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine has a molecular weight of 375.21 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-iodo-2-nitrophenyl)-6-methylpiperidin-2-yl]methanamine is sourced from PubChem (CID 66081113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).