5-(3,4-dichlorophenyl)-1-octylimidazol-2-amine

C17H23Cl2N3 — CID 50941072

IUPAC5-(3,4-dichlorophenyl)-1-octylimidazol-2-amine
SMILESCCCCCCCCn1c(-c2ccc(Cl)c(Cl)c2)cnc1N
InChIInChI=1S/C17H23Cl2N3/c1-2-3-4-5-6-7-10-22-16(12-21-17(22)20)13-8-9-14(18)15(19)11-13/h8-9,11-12H,2-7,10H2,1H3,(H2,20,21)
InChIKeyKPAYZRKOICTCFF-UHFFFAOYSA-N
MW340.30 g/mol
LogP5.80
Rot. Bonds8

About 5-(3,4-dichlorophenyl)-1-octylimidazol-2-amine

5-(3,4-dichlorophenyl)-1-octylimidazol-2-amine (PubChem CID 50941072) has the molecular formula C17H23Cl2N3 and a molecular weight of 340.30 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-1-octylimidazol-2-amine.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-1-octylimidazol-2-amine
PubChem CID50941072
Molecular FormulaC17H23Cl2N3
Molecular Weight340.30 g/mol
Exact Mass339.13
IUPAC Name5-(3,4-dichlorophenyl)-1-octylimidazol-2-amine
SMILESCCCCCCCCn1c(-c2ccc(Cl)c(Cl)c2)cnc1N
InChIInChI=1S/C17H23Cl2N3/c1-2-3-4-5-6-7-10-22-16(12-21-17(22)20)13-8-9-14(18)15(19)11-13/h8-9,11-12H,2-7,10H2,1H3,(H2,20,21)
InChIKeyKPAYZRKOICTCFF-UHFFFAOYSA-N
XLogP5.80
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.30
LogP ≤ 55.80
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-(3,4-dichlorophenyl)-1-octylimidazol-2-amine?
The IUPAC name of 5-(3,4-dichlorophenyl)-1-octylimidazol-2-amine (CID 50941072) is 5-(3,4-dichlorophenyl)-1-octylimidazol-2-amine.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-1-octylimidazol-2-amine?
The canonical SMILES for 5-(3,4-dichlorophenyl)-1-octylimidazol-2-amine is CCCCCCCCn1c(-c2ccc(Cl)c(Cl)c2)cnc1N.
What is the InChIKey of 5-(3,4-dichlorophenyl)-1-octylimidazol-2-amine?
The InChIKey is KPAYZRKOICTCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3/c1-2-3-4-5-6-7-10-22-16(12-21-17(22)20)13-8-9-14(18)15(19)11-13/h8-9,11-12H,2-7,10H2,1H3,(H2,20,21).
What are the key properties of 5-(3,4-dichlorophenyl)-1-octylimidazol-2-amine?
5-(3,4-dichlorophenyl)-1-octylimidazol-2-amine has a molecular weight of 340.30 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-1-octylimidazol-2-amine is sourced from PubChem (CID 50941072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).