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

C14H18N4O2 — CID 106718792

IUPACN-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C14H18N4O2/c1-2-15-9-13-10-17(11-16-13)8-7-12-3-5-14(6-4-12)18(19)20/h3-6,10-11,15H,2,7-9H2,1H3
InChIKeyAIKXOZVLSXPESA-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.14
Rot. Bonds7

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

N-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine (PubChem CID 106718792) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine
PubChem CID106718792
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C14H18N4O2/c1-2-15-9-13-10-17(11-16-13)8-7-12-3-5-14(6-4-12)18(19)20/h3-6,10-11,15H,2,7-9H2,1H3
InChIKeyAIKXOZVLSXPESA-UHFFFAOYSA-N
XLogP2.14
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.14
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-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine
CID 106721204
4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 86098607
N-[[1-(2-methylsulfonylethyl)imidazol-4-yl]methyl]ethanamine
CID 106718661
methyl 3-[4-(ethylaminomethyl)imidazol-1-yl]propanoate
CID 106718603
N-[[1-(3-methoxypropyl)imidazol-4-yl]methyl]ethanamine
CID 106718702
ethane;1-nitro-4-propylbenzene
CID 123575523
N-[(4-nitro-2-pyridinyl)methyl]ethanamine
CID 91754303
2-methoxy-N-[[1-(2-pyridin-4-ylethyl)imidazol-4-yl]methyl]ethanamine
CID 106720576
1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]propan-1-ol
CID 62732008
3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 56604323
N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 107042182
N-[[1-[2-(2-methylimidazol-1-yl)ethyl]imidazol-4-yl]methyl]ethanamine
CID 106718905

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine (CID 106718792) is N-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine is CCNCc1cn(CCc2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of N-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine?
The InChIKey is AIKXOZVLSXPESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-2-15-9-13-10-17(11-16-13)8-7-12-3-5-14(6-4-12)18(19)20/h3-6,10-11,15H,2,7-9H2,1H3.
What are the key properties of N-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine?
N-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine has a molecular weight of 274.32 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 106718792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).