3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine

C12H14N4O2 — CID 82463622

IUPAC3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine
SMILESNCCCc1cnc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C12H14N4O2/c13-7-1-2-10-8-14-12(15-10)9-3-5-11(6-4-9)16(17)18/h3-6,8H,1-2,7,13H2,(H,14,15)
InChIKeyZSXHVDNMPXZSEO-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.88
Rot. Bonds5

About 3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine

3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine (PubChem CID 82463622) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine
PubChem CID82463622
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine
SMILESNCCCc1cnc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C12H14N4O2/c13-7-1-2-10-8-14-12(15-10)9-3-5-11(6-4-9)16(17)18/h3-6,8H,1-2,7,13H2,(H,14,15)
InChIKeyZSXHVDNMPXZSEO-UHFFFAOYSA-N
XLogP1.88
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-1H-imidazol-5-yl]propan-1-amine
CID 82463568
5-[(4-nitrophenyl)methyl]-2-phenyl-1H-imidazole
CID 24754446
2-[2-(4-methyl-3-nitrophenyl)-1H-imidazol-5-yl]ethanamine
CID 24764108
5-(2-nitro-1H-imidazol-5-yl)pentan-1-amine
CID 122641497
5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole
CID 90705993
2-(4-nitrophenyl)-1H-pyrimidin-6-one
CID 43654581
2-(4-nitrophenyl)-1H-pyrimidine-6-thione
CID 106476417
2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109153
N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109227
3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65178544
[2-(4-nitrophenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 69039473
2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole
CID 90695997

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine?
The IUPAC name of 3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine (CID 82463622) is 3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine.
What is the SMILES notation for 3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine?
The canonical SMILES for 3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine is NCCCc1cnc(-c2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of 3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine?
The InChIKey is ZSXHVDNMPXZSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-7-1-2-10-8-14-12(15-10)9-3-5-11(6-4-9)16(17)18/h3-6,8H,1-2,7,13H2,(H,14,15).
What are the key properties of 3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine?
3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine has a molecular weight of 246.27 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitrophenyl)-1H-imidazol-5-yl]propan-1-amine is sourced from PubChem (CID 82463622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).