4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline

C14H12ClIN2O2 — CID 107635333

IUPAC4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESO=[N+]([O-])c1ccccc1CCNc1ccc(Cl)cc1I
InChIInChI=1S/C14H12ClIN2O2/c15-11-5-6-13(12(16)9-11)17-8-7-10-3-1-2-4-14(10)18(19)20/h1-6,9,17H,7-8H2
InChIKeyDJSXXAVGJCDQHQ-UHFFFAOYSA-N
MW402.62 g/mol
LogP4.51
Rot. Bonds5

About 4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline

4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline (PubChem CID 107635333) has the molecular formula C14H12ClIN2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is 4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline
PubChem CID107635333
Molecular FormulaC14H12ClIN2O2
Molecular Weight402.62 g/mol
Exact Mass401.96
IUPAC Name4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESO=[N+]([O-])c1ccccc1CCNc1ccc(Cl)cc1I
InChIInChI=1S/C14H12ClIN2O2/c15-11-5-6-13(12(16)9-11)17-8-7-10-3-1-2-4-14(10)18(19)20/h1-6,9,17H,7-8H2
InChIKeyDJSXXAVGJCDQHQ-UHFFFAOYSA-N
XLogP4.51
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-nitroaniline
CID 115469570
5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062280
N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline
CID 62100584
4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 107632055
2-bromo-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062431
4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline
CID 107635221
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865
4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 29033812
2-N,2-N-dimethyl-1-N-[2-(2-nitrophenyl)ethyl]benzene-1,2-diamine
CID 106759841
3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63063133
5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107592138
2-(4-chloro-2-nitroanilino)ethyl-ethylazanium
CID 3267348

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline?
The IUPAC name of 4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline (CID 107635333) is 4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline?
The canonical SMILES for 4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline is O=[N+]([O-])c1ccccc1CCNc1ccc(Cl)cc1I.
What is the InChIKey of 4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline?
The InChIKey is DJSXXAVGJCDQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN2O2/c15-11-5-6-13(12(16)9-11)17-8-7-10-3-1-2-4-14(10)18(19)20/h1-6,9,17H,7-8H2.
What are the key properties of 4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline?
4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline has a molecular weight of 402.62 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-iodo-N-[2-(2-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 107635333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).