N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine

C12H15N5O3 — CID 63238026

IUPACN-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCCOc1cccc(N)c1
InChIInChI=1S/C12H15N5O3/c1-16-8-15-12(17(18)19)11(16)14-5-6-20-10-4-2-3-9(13)7-10/h2-4,7-8,14H,5-6,13H2,1H3
InChIKeyQTUVSHLNSCUWLZ-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.40
Rot. Bonds6

About N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine

N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine (PubChem CID 63238026) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine
PubChem CID63238026
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC NameN-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine
SMILESCn1cnc([N+](=O)[O-])c1NCCOc1cccc(N)c1
InChIInChI=1S/C12H15N5O3/c1-16-8-15-12(17(18)19)11(16)14-5-6-20-10-4-2-3-9(13)7-10/h2-4,7-8,14H,5-6,13H2,1H3
InChIKeyQTUVSHLNSCUWLZ-UHFFFAOYSA-N
XLogP1.40
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-methyl-N-(2-naphthalen-2-yloxyethyl)-5-nitroimidazol-4-amine
CID 40729024
2-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethoxy]ethanol
CID 60677592
N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitropyridin-2-amine
CID 63237716
N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide
CID 36790213
N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline
CID 63238025
N-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133312126
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968
4-methoxy-N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]benzenesulfonamide
CID 31667015
N-[2-(3-aminophenoxy)ethyl]-3-methylpyrazin-2-amine
CID 83064262
N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]pyridine-3-carboxamide
CID 60505999
3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine
CID 103525339
3-[2-(4-methylsulfonylanilino)ethoxy]aniline
CID 61031379

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine (CID 63238026) is N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine is Cn1cnc([N+](=O)[O-])c1NCCOc1cccc(N)c1.
What is the InChIKey of N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is QTUVSHLNSCUWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-16-8-15-12(17(18)19)11(16)14-5-6-20-10-4-2-3-9(13)7-10/h2-4,7-8,14H,5-6,13H2,1H3.
What are the key properties of N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine?
N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 277.28 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 63238026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).