3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine

C12H14N4O2 — CID 82559262

IUPAC3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine
SMILESNCCCn1ccnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2/c13-5-2-7-15-8-6-14-12(15)10-3-1-4-11(9-10)16(17)18/h1,3-4,6,8-9H,2,5,7,13H2
InChIKeyFXHDAXANADKCEQ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.81
Rot. Bonds5

About 3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine

3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine (PubChem CID 82559262) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine
PubChem CID82559262
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine
SMILESNCCCn1ccnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2/c13-5-2-7-15-8-6-14-12(15)10-3-1-4-11(9-10)16(17)18/h1,3-4,6,8-9H,2,5,7,13H2
InChIKeyFXHDAXANADKCEQ-UHFFFAOYSA-N
XLogP1.81
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.81
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

3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine
CID 82558751
(1R)-1-(2,5-difluorophenyl)-2-[2-(3-nitrophenyl)imidazol-1-yl]ethanol
CID 94333678
3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65178544
2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanamine
CID 50896469
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-[2-(3-nitrophenyl)imidazol-1-yl]propan-2-ol
CID 98727860
3-(1-butylimidazol-2-yl)aniline
CID 60813678
N-(3-nitrophenyl)-2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide
CID 90560781
2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine
CID 135155089
2-(3-methoxyphenyl)-1-[(4-nitro-2-phenylphenyl)methyl]imidazole
CID 91101253
3-amino-N-[3-(1-butylimidazol-2-yl)phenyl]propanamide;dihydrochloride
CID 119896331
1-methyl-2-(3-nitrophenyl)imidazol-4-ol
CID 106952341
[3-(1-propylimidazol-2-yl)phenyl]methanamine
CID 63974354

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine?
The IUPAC name of 3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine (CID 82559262) is 3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine?
The canonical SMILES for 3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine is NCCCn1ccnc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine?
The InChIKey is FXHDAXANADKCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-5-2-7-15-8-6-14-12(15)10-3-1-4-11(9-10)16(17)18/h1,3-4,6,8-9H,2,5,7,13H2.
What are the key properties of 3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine?
3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine has a molecular weight of 246.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-nitrophenyl)imidazol-1-yl]propan-1-amine is sourced from PubChem (CID 82559262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).