2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine

C13H16N4O3 — CID 61462949

IUPAC2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
SMILESO=[N+]([O-])c1ccc(OCCNCCn2ccnc2)cc1
InChIInChI=1S/C13H16N4O3/c18-17(19)12-1-3-13(4-2-12)20-10-7-14-5-8-16-9-6-15-11-16/h1-4,6,9,11,14H,5,7-8,10H2
InChIKeyPUMFVMQARNYPFL-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.46
Rot. Bonds8

About 2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine

2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine (PubChem CID 61462949) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine.

Molecular Properties

Compound Name2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
PubChem CID61462949
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
SMILESO=[N+]([O-])c1ccc(OCCNCCn2ccnc2)cc1
InChIInChI=1S/C13H16N4O3/c18-17(19)12-1-3-13(4-2-12)20-10-7-14-5-8-16-9-6-15-11-16/h1-4,6,9,11,14H,5,7-8,10H2
InChIKeyPUMFVMQARNYPFL-UHFFFAOYSA-N
XLogP1.46
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

1-[10-(4-nitrophenoxy)decyl]imidazole
CID 13219131
3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 61494970
bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride
CID 173280314
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride
CID 17155577
N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine
CID 18349593
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-(4-nitrophenoxy)acetamide
CID 34906740
2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732409
N-[(3-methyl-4-pyridinyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 114699646
2-cyclopentyloxy-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 63828920

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine?
The IUPAC name of 2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine (CID 61462949) is 2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine.
What is the SMILES notation for 2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine?
The canonical SMILES for 2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine is O=[N+]([O-])c1ccc(OCCNCCn2ccnc2)cc1.
What is the InChIKey of 2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine?
The InChIKey is PUMFVMQARNYPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c18-17(19)12-1-3-13(4-2-12)20-10-7-14-5-8-16-9-6-15-11-16/h1-4,6,9,11,14H,5,7-8,10H2.
What are the key properties of 2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine?
2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine has a molecular weight of 276.30 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine is sourced from PubChem (CID 61462949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).