2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine

C14H18N4O3 — CID 80744341

IUPAC2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine
SMILESCC(C)Oc1cc(-n2ccnc2CCN)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3/c1-10(2)21-13-8-11(7-12(9-13)18(19)20)17-6-5-16-14(17)3-4-15/h5-10H,3-4,15H2,1-2H3
InChIKeySQWKJMWOQNDWIJ-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.07
Rot. Bonds6

About 2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine

2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine (PubChem CID 80744341) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine
PubChem CID80744341
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine
SMILESCC(C)Oc1cc(-n2ccnc2CCN)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3/c1-10(2)21-13-8-11(7-12(9-13)18(19)20)17-6-5-16-14(17)3-4-15/h5-10H,3-4,15H2,1-2H3
InChIKeySQWKJMWOQNDWIJ-UHFFFAOYSA-N
XLogP2.07
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine?
The IUPAC name of 2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine (CID 80744341) is 2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine.
What is the SMILES notation for 2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine?
The canonical SMILES for 2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine is CC(C)Oc1cc(-n2ccnc2CCN)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine?
The InChIKey is SQWKJMWOQNDWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-10(2)21-13-8-11(7-12(9-13)18(19)20)17-6-5-16-14(17)3-4-15/h5-10H,3-4,15H2,1-2H3.
What are the key properties of 2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine?
2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine has a molecular weight of 290.32 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine is sourced from PubChem (CID 80744341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).