N-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline

C15H15IN2O3 — CID 63485679

IUPACN-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline
SMILESCCNc1ccc(COc2ccc(I)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15IN2O3/c1-2-17-14-8-3-11(9-15(14)18(19)20)10-21-13-6-4-12(16)5-7-13/h3-9,17H,2,10H2,1H3
InChIKeyVSJFXHARCMRKCQ-UHFFFAOYSA-N
MW398.20 g/mol
LogP4.21
Rot. Bonds6

About N-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline

N-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline (PubChem CID 63485679) has the molecular formula C15H15IN2O3 and a molecular weight of 398.20 g/mol. Its IUPAC name is N-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline
PubChem CID63485679
Molecular FormulaC15H15IN2O3
Molecular Weight398.20 g/mol
Exact Mass398.01
IUPAC NameN-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline
SMILESCCNc1ccc(COc2ccc(I)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15IN2O3/c1-2-17-14-8-3-11(9-15(14)18(19)20)10-21-13-6-4-12(16)5-7-13/h3-9,17H,2,10H2,1H3
InChIKeyVSJFXHARCMRKCQ-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
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

4-[(3-chlorophenoxy)methyl]-N-ethyl-2-nitroaniline
CID 63486020
4-(butan-2-yloxymethyl)-N-ethyl-2-nitroaniline
CID 55044511
N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline
CID 62194607
4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63486562
4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 66065256
N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline
CID 62189425
4-ethyl-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65490146
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
N-methyl-4-[(3-methylphenoxy)methyl]-2-nitroaniline
CID 62194587
[4-[(4-chloro-3-methylphenoxy)methyl]-2-nitrophenyl]hydrazine
CID 62246559
(4-cyanophenyl)methyl 4-(ethylamino)-3-nitrobenzoate
CID 23882023
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline?
The IUPAC name of N-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline (CID 63485679) is N-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline.
What is the SMILES notation for N-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline?
The canonical SMILES for N-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline is CCNc1ccc(COc2ccc(I)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline?
The InChIKey is VSJFXHARCMRKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O3/c1-2-17-14-8-3-11(9-15(14)18(19)20)10-21-13-6-4-12(16)5-7-13/h3-9,17H,2,10H2,1H3.
What are the key properties of N-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline?
N-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline has a molecular weight of 398.20 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(4-iodophenoxy)methyl]-2-nitroaniline is sourced from PubChem (CID 63485679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).