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

C15H20N4O2 — CID 60849764

IUPAC3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1ncc(-c2cccc([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C15H20N4O2/c1-11(2)16-8-4-7-15-17-10-14(18-15)12-5-3-6-13(9-12)19(20)21/h3,5-6,9-11,16H,4,7-8H2,1-2H3,(H,17,18)
InChIKeyWWCXLBAUZJIZFK-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.92
Rot. Bonds7

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

3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 60849764) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine
PubChem CID60849764
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1ncc(-c2cccc([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C15H20N4O2/c1-11(2)16-8-4-7-15-17-10-14(18-15)12-5-3-6-13(9-12)19(20)21/h3,5-6,9-11,16H,4,7-8H2,1-2H3,(H,17,18)
InChIKeyWWCXLBAUZJIZFK-UHFFFAOYSA-N
XLogP2.92
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine
CID 60841562
N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine
CID 60853279
N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109227
3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138573
N-[2-(5-phenyl-1H-imidazol-2-yl)ethyl]propan-2-amine
CID 60852746
3-[5-(4-ethylphenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 60851702
3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine
CID 62719112
3-(5-methyl-1H-imidazol-2-yl)-N-propan-2-ylpropan-1-amine
CID 114995817
N-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110432166
N-[[3-(3-nitrophenyl)furan-2-yl]methyl]propan-2-amine
CID 106886933
3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 62341856
3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 62037915

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine (CID 60849764) is 3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine is CC(C)NCCCc1ncc(-c2cccc([N+](=O)[O-])c2)[nH]1.
What is the InChIKey of 3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is WWCXLBAUZJIZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-11(2)16-8-4-7-15-17-10-14(18-15)12-5-3-6-13(9-12)19(20)21/h3,5-6,9-11,16H,4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine?
3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 288.35 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 60849764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).