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

C14H18N4O2 — CID 60853279

IUPACN-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine
SMILESCC(C)NCCc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C14H18N4O2/c1-10(2)15-8-7-14-16-9-13(17-14)11-3-5-12(6-4-11)18(19)20/h3-6,9-10,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyBGBDWPYWKOQPLE-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.53
Rot. Bonds6

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

N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine (PubChem CID 60853279) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine
PubChem CID60853279
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine
SMILESCC(C)NCCc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C14H18N4O2/c1-10(2)15-8-7-14-16-9-13(17-14)11-3-5-12(6-4-11)18(19)20/h3-6,9-10,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyBGBDWPYWKOQPLE-UHFFFAOYSA-N
XLogP2.53
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine?
The IUPAC name of N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine (CID 60853279) is N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine is CC(C)NCCc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine?
The InChIKey is BGBDWPYWKOQPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10(2)15-8-7-14-16-9-13(17-14)11-3-5-12(6-4-11)18(19)20/h3-6,9-10,15H,7-8H2,1-2H3,(H,16,17).
What are the key properties of N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine?
N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine has a molecular weight of 274.32 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine is sourced from PubChem (CID 60853279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).