4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline

C13H16IN3O2 — CID 107489470

IUPAC4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline
SMILESO=[N+]([O-])c1cc(I)ccc1NCCC1=CCNCC1
InChIInChI=1S/C13H16IN3O2/c14-11-1-2-12(13(9-11)17(18)19)16-8-5-10-3-6-15-7-4-10/h1-3,9,15-16H,4-8H2
InChIKeyWXQLEHSAMCYVIV-UHFFFAOYSA-N
MW373.19 g/mol
LogP2.92
Rot. Bonds5

About 4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline

4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline (PubChem CID 107489470) has the molecular formula C13H16IN3O2 and a molecular weight of 373.19 g/mol. Its IUPAC name is 4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline.

Molecular Properties

Compound Name4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline
PubChem CID107489470
Molecular FormulaC13H16IN3O2
Molecular Weight373.19 g/mol
Exact Mass373.03
IUPAC Name4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline
SMILESO=[N+]([O-])c1cc(I)ccc1NCCC1=CCNCC1
InChIInChI=1S/C13H16IN3O2/c14-11-1-2-12(13(9-11)17(18)19)16-8-5-10-3-6-15-7-4-10/h1-3,9,15-16H,4-8H2
InChIKeyWXQLEHSAMCYVIV-UHFFFAOYSA-N
XLogP2.92
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

5-chloro-2-methyl-4-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline
CID 107489503
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
4-iodo-2-nitro-N-(3-phenylpropyl)aniline
CID 66066656
4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 66065256
5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine
CID 107488721
4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 66064095
2-(4-iodo-2-nitroanilino)ethanesulfonamide
CID 66066455
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372
2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide
CID 114175339
N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline
CID 66063890
1-(4-iodo-2-nitroanilino)pentan-3-ol
CID 115702114

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline?
The IUPAC name of 4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline (CID 107489470) is 4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline.
What is the SMILES notation for 4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline?
The canonical SMILES for 4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline is O=[N+]([O-])c1cc(I)ccc1NCCC1=CCNCC1.
What is the InChIKey of 4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline?
The InChIKey is WXQLEHSAMCYVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O2/c14-11-1-2-12(13(9-11)17(18)19)16-8-5-10-3-6-15-7-4-10/h1-3,9,15-16H,4-8H2.
What are the key properties of 4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline?
4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline has a molecular weight of 373.19 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline is sourced from PubChem (CID 107489470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).