2-(4-iodo-2-nitrophenoxy)-N-methylethanamine

C9H11IN2O3 — CID 66080361

IUPAC2-(4-iodo-2-nitrophenoxy)-N-methylethanamine
SMILESCNCCOc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11IN2O3/c1-11-4-5-15-9-3-2-7(10)6-8(9)12(13)14/h2-3,6,11H,4-5H2,1H3
InChIKeyQJCOEADVUBKRGI-UHFFFAOYSA-N
MW322.10 g/mol
LogP1.80
Rot. Bonds5

About 2-(4-iodo-2-nitrophenoxy)-N-methylethanamine

2-(4-iodo-2-nitrophenoxy)-N-methylethanamine (PubChem CID 66080361) has the molecular formula C9H11IN2O3 and a molecular weight of 322.10 g/mol. Its IUPAC name is 2-(4-iodo-2-nitrophenoxy)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-iodo-2-nitrophenoxy)-N-methylethanamine
PubChem CID66080361
Molecular FormulaC9H11IN2O3
Molecular Weight322.10 g/mol
Exact Mass321.98
IUPAC Name2-(4-iodo-2-nitrophenoxy)-N-methylethanamine
SMILESCNCCOc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11IN2O3/c1-11-4-5-15-9-3-2-7(10)6-8(9)12(13)14/h2-3,6,11H,4-5H2,1H3
InChIKeyQJCOEADVUBKRGI-UHFFFAOYSA-N
XLogP1.80
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene
CID 158839893
N-methyl-2-(2-methyl-3-nitrophenoxy)ethanamine
CID 43437970
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 116739714
2-[(4-methoxy-3-nitrophenyl)methoxy]-N-methylethanamine
CID 62336435
N-ethyl-2-(4-methoxy-2-nitrophenoxy)ethanamine
CID 29015980
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
1-[(4-iodo-2-nitrophenoxy)methyl]cyclopentan-1-amine
CID 66082541
N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine
CID 83013249
N-[3-(4-fluoro-2-nitrophenoxy)propyl]-2-methylpropan-2-amine
CID 62369349
1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine
CID 43383665

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-2-nitrophenoxy)-N-methylethanamine?
The IUPAC name of 2-(4-iodo-2-nitrophenoxy)-N-methylethanamine (CID 66080361) is 2-(4-iodo-2-nitrophenoxy)-N-methylethanamine.
What is the SMILES notation for 2-(4-iodo-2-nitrophenoxy)-N-methylethanamine?
The canonical SMILES for 2-(4-iodo-2-nitrophenoxy)-N-methylethanamine is CNCCOc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-iodo-2-nitrophenoxy)-N-methylethanamine?
The InChIKey is QJCOEADVUBKRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O3/c1-11-4-5-15-9-3-2-7(10)6-8(9)12(13)14/h2-3,6,11H,4-5H2,1H3.
What are the key properties of 2-(4-iodo-2-nitrophenoxy)-N-methylethanamine?
2-(4-iodo-2-nitrophenoxy)-N-methylethanamine has a molecular weight of 322.10 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-2-nitrophenoxy)-N-methylethanamine is sourced from PubChem (CID 66080361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).