N-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine

C12H14N4O2 — CID 54976082

IUPACN-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine
SMILESO=[N+]([O-])c1ccc(CCNCc2ncc[nH]2)cc1
InChIInChI=1S/C12H14N4O2/c17-16(18)11-3-1-10(2-4-11)5-6-13-9-12-14-7-8-15-12/h1-4,7-8,13H,5-6,9H2,(H,14,15)
InChIKeyYDRYHXFRILOHDF-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.65
Rot. Bonds6

About N-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine

N-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine (PubChem CID 54976082) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine
PubChem CID54976082
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine
SMILESO=[N+]([O-])c1ccc(CCNCc2ncc[nH]2)cc1
InChIInChI=1S/C12H14N4O2/c17-16(18)11-3-1-10(2-4-11)5-6-13-9-12-14-7-8-15-12/h1-4,7-8,13H,5-6,9H2,(H,14,15)
InChIKeyYDRYHXFRILOHDF-UHFFFAOYSA-N
XLogP1.65
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 23079310
2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride
CID 131874324
N-(1H-imidazol-2-ylmethyl)-1-(3-nitrophenyl)methanamine
CID 62504703
N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64548496
N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-2-amine
CID 64530901
2-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17208597
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 61218332
2-(4-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
CID 17367876
N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 47350744
4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991
N-[(2-chlorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 43519911

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine (CID 54976082) is N-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine is O=[N+]([O-])c1ccc(CCNCc2ncc[nH]2)cc1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine?
The InChIKey is YDRYHXFRILOHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c17-16(18)11-3-1-10(2-4-11)5-6-13-9-12-14-7-8-15-12/h1-4,7-8,13H,5-6,9H2,(H,14,15).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine?
N-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine has a molecular weight of 246.27 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 54976082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).