5-(4-chlorophenyl)-1-octylimidazol-2-amine

C17H24ClN3 — CID 50941027

IUPAC5-(4-chlorophenyl)-1-octylimidazol-2-amine
SMILESCCCCCCCCn1c(-c2ccc(Cl)cc2)cnc1N
InChIInChI=1S/C17H24ClN3/c1-2-3-4-5-6-7-12-21-16(13-20-17(21)19)14-8-10-15(18)11-9-14/h8-11,13H,2-7,12H2,1H3,(H2,19,20)
InChIKeyXMSUHDOMYAFDJM-UHFFFAOYSA-N
MW305.85 g/mol
LogP5.15
Rot. Bonds8

About 5-(4-chlorophenyl)-1-octylimidazol-2-amine

5-(4-chlorophenyl)-1-octylimidazol-2-amine (PubChem CID 50941027) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-octylimidazol-2-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-octylimidazol-2-amine
PubChem CID50941027
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC Name5-(4-chlorophenyl)-1-octylimidazol-2-amine
SMILESCCCCCCCCn1c(-c2ccc(Cl)cc2)cnc1N
InChIInChI=1S/C17H24ClN3/c1-2-3-4-5-6-7-12-21-16(13-20-17(21)19)14-8-10-15(18)11-9-14/h8-11,13H,2-7,12H2,1H3,(H2,19,20)
InChIKeyXMSUHDOMYAFDJM-UHFFFAOYSA-N
XLogP5.15
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.85
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-octylimidazol-2-amine?
The IUPAC name of 5-(4-chlorophenyl)-1-octylimidazol-2-amine (CID 50941027) is 5-(4-chlorophenyl)-1-octylimidazol-2-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-1-octylimidazol-2-amine?
The canonical SMILES for 5-(4-chlorophenyl)-1-octylimidazol-2-amine is CCCCCCCCn1c(-c2ccc(Cl)cc2)cnc1N.
What is the InChIKey of 5-(4-chlorophenyl)-1-octylimidazol-2-amine?
The InChIKey is XMSUHDOMYAFDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-2-3-4-5-6-7-12-21-16(13-20-17(21)19)14-8-10-15(18)11-9-14/h8-11,13H,2-7,12H2,1H3,(H2,19,20).
What are the key properties of 5-(4-chlorophenyl)-1-octylimidazol-2-amine?
5-(4-chlorophenyl)-1-octylimidazol-2-amine has a molecular weight of 305.85 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-octylimidazol-2-amine is sourced from PubChem (CID 50941027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).