1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine

C12H16N4O2 — CID 120971867

IUPAC1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine
SMILESCN1CCN=C1NCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O2/c1-15-8-7-14-12(15)13-6-5-10-3-2-4-11(9-10)16(17)18/h2-4,9H,5-8H2,1H3,(H,13,14)
InChIKeyFWZBYRXHXGYOIX-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.03
Rot. Bonds4

About 1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine

1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine (PubChem CID 120971867) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine
PubChem CID120971867
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine
SMILESCN1CCN=C1NCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O2/c1-15-8-7-14-12(15)13-6-5-10-3-2-4-11(9-10)16(17)18/h2-4,9H,5-8H2,1H3,(H,13,14)
InChIKeyFWZBYRXHXGYOIX-UHFFFAOYSA-N
XLogP1.03
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-[2-(3-nitrophenyl)ethyl]piperazine
CID 171509282
N-[2-(2-methoxyphenyl)ethyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969157
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1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene
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1-(2,2-dimethylpropyl)-3-nitrobenzene
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CID 157363920
CID 157363920
3-[methyl-[2-(3-nitrophenyl)ethylcarbamoyl]amino]propanoic acid
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CID 61069254

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine?
The IUPAC name of 1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine (CID 120971867) is 1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for 1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine?
The canonical SMILES for 1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine is CN1CCN=C1NCCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine?
The InChIKey is FWZBYRXHXGYOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-15-8-7-14-12(15)13-6-5-10-3-2-4-11(9-10)16(17)18/h2-4,9H,5-8H2,1H3,(H,13,14).
What are the key properties of 1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine?
1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine has a molecular weight of 248.29 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(3-nitrophenyl)ethyl]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 120971867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).