N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline

C14H14IN3O2 — CID 66094531

IUPACN-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline
SMILESNc1ccc(CCNc2ccc([N+](=O)[O-])cc2I)cc1
InChIInChI=1S/C14H14IN3O2/c15-13-9-12(18(19)20)5-6-14(13)17-8-7-10-1-3-11(16)4-2-10/h1-6,9,17H,7-8,16H2
InChIKeyXRNDGWLXWQVAPD-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.44
Rot. Bonds5

About N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline

N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline (PubChem CID 66094531) has the molecular formula C14H14IN3O2 and a molecular weight of 383.19 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline
PubChem CID66094531
Molecular FormulaC14H14IN3O2
Molecular Weight383.19 g/mol
Exact Mass383.01
IUPAC NameN-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline
SMILESNc1ccc(CCNc2ccc([N+](=O)[O-])cc2I)cc1
InChIInChI=1S/C14H14IN3O2/c15-13-9-12(18(19)20)5-6-14(13)17-8-7-10-1-3-11(16)4-2-10/h1-6,9,17H,7-8,16H2
InChIKeyXRNDGWLXWQVAPD-UHFFFAOYSA-N
XLogP3.44
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 66095940
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62507280
[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
CID 133455289
4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
CID 174287450
N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine
CID 66093913
2-iodo-4-nitro-N-octylaniline
CID 115568882
2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 66095950
N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 66094909
3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
CID 104713885
2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline
CID 106418550

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline (CID 66094531) is N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline is Nc1ccc(CCNc2ccc([N+](=O)[O-])cc2I)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline?
The InChIKey is XRNDGWLXWQVAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O2/c15-13-9-12(18(19)20)5-6-14(13)17-8-7-10-1-3-11(16)4-2-10/h1-6,9,17H,7-8,16H2.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline?
N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline has a molecular weight of 383.19 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline is sourced from PubChem (CID 66094531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).