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

C15H15IN2O3 — CID 66065256

IUPAC4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
SMILESCOc1ccc(CCNc2ccc(I)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15IN2O3/c1-21-13-5-2-11(3-6-13)8-9-17-14-7-4-12(16)10-15(14)18(19)20/h2-7,10,17H,8-9H2,1H3
InChIKeyPKMMQCAXHFPFIQ-UHFFFAOYSA-N
MW398.20 g/mol
LogP3.86
Rot. Bonds6

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

4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline (PubChem CID 66065256) has the molecular formula C15H15IN2O3 and a molecular weight of 398.20 g/mol. Its IUPAC name is 4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
PubChem CID66065256
Molecular FormulaC15H15IN2O3
Molecular Weight398.20 g/mol
Exact Mass398.01
IUPAC Name4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
SMILESCOc1ccc(CCNc2ccc(I)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15IN2O3/c1-21-13-5-2-11(3-6-13)8-9-17-14-7-4-12(16)10-15(14)18(19)20/h2-7,10,17H,8-9H2,1H3
InChIKeyPKMMQCAXHFPFIQ-UHFFFAOYSA-N
XLogP3.86
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 53.86
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

N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 3953859
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
4-iodo-2-nitro-N-(3-phenylpropyl)aniline
CID 66066656
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 16959570
N'-(4-iodo-2-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83029878
4-iodo-N-[[2-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-2-nitroaniline
CID 126484054
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 66064095

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline?
The IUPAC name of 4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline (CID 66065256) is 4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline is COc1ccc(CCNc2ccc(I)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline?
The InChIKey is PKMMQCAXHFPFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O3/c1-21-13-5-2-11(3-6-13)8-9-17-14-7-4-12(16)10-15(14)18(19)20/h2-7,10,17H,8-9H2,1H3.
What are the key properties of 4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline?
4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline has a molecular weight of 398.20 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 66065256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).