1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine

C14H18N4O2 — CID 106721204

IUPAC1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine
SMILESCC(N)Cc1cn(CCc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C14H18N4O2/c1-11(15)8-13-9-17(10-16-13)7-6-12-2-4-14(5-3-12)18(19)20/h2-5,9-11H,6-8,15H2,1H3
InChIKeyUIXBUMBXMYLQBM-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.92
Rot. Bonds6

About 1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine

1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine (PubChem CID 106721204) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine
PubChem CID106721204
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine
SMILESCC(N)Cc1cn(CCc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C14H18N4O2/c1-11(15)8-13-9-17(10-16-13)7-6-12-2-4-14(5-3-12)18(19)20/h2-5,9-11H,6-8,15H2,1H3
InChIKeyUIXBUMBXMYLQBM-UHFFFAOYSA-N
XLogP1.92
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.92
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

N-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine
CID 106718792
4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 86098607
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721091
(2R)-1-(5-nitro-2-pyridinyl)propan-2-amine
CID 95028659
1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine
CID 55111052
4-[4-(2-aminopropyl)imidazol-1-yl]butanenitrile
CID 106721187
1-[1-(2-methylsulfonylethyl)imidazol-4-yl]propan-2-amine
CID 106721170
2-methyl-1-[3-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-1-amine
CID 102969562
1-[1-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721205
1-(1-octylimidazol-4-yl)propan-2-amine
CID 106721019
1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721221
1-[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721079

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine?
The IUPAC name of 1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine (CID 106721204) is 1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine.
What is the SMILES notation for 1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine?
The canonical SMILES for 1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine is CC(N)Cc1cn(CCc2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine?
The InChIKey is UIXBUMBXMYLQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-11(15)8-13-9-17(10-16-13)7-6-12-2-4-14(5-3-12)18(19)20/h2-5,9-11H,6-8,15H2,1H3.
What are the key properties of 1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine?
1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine has a molecular weight of 274.32 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine is sourced from PubChem (CID 106721204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).