N-butyl-1-(2-chloro-4-fluorophenyl)-4-methylimidazol-2-amine

C14H17ClFN3 — CID 106554117

IUPACN-butyl-1-(2-chloro-4-fluorophenyl)-4-methylimidazol-2-amine
SMILESCCCCNc1nc(C)cn1-c1ccc(F)cc1Cl
InChIInChI=1S/C14H17ClFN3/c1-3-4-7-17-14-18-10(2)9-19(14)13-6-5-11(16)8-12(13)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyMQLSJLNIYJSYLH-UHFFFAOYSA-N
MW281.76 g/mol
LogP4.19
Rot. Bonds5

About N-butyl-1-(2-chloro-4-fluorophenyl)-4-methylimidazol-2-amine

N-butyl-1-(2-chloro-4-fluorophenyl)-4-methylimidazol-2-amine (PubChem CID 106554117) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is N-butyl-1-(2-chloro-4-fluorophenyl)-4-methylimidazol-2-amine.

Molecular Properties

Compound NameN-butyl-1-(2-chloro-4-fluorophenyl)-4-methylimidazol-2-amine
PubChem CID106554117
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC NameN-butyl-1-(2-chloro-4-fluorophenyl)-4-methylimidazol-2-amine
SMILESCCCCNc1nc(C)cn1-c1ccc(F)cc1Cl
InChIInChI=1S/C14H17ClFN3/c1-3-4-7-17-14-18-10(2)9-19(14)13-6-5-11(16)8-12(13)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyMQLSJLNIYJSYLH-UHFFFAOYSA-N
XLogP4.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 54.19
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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Related Compounds

N-butyl-1-(2,5-difluorophenyl)-4-methylimidazol-2-amine
CID 106556857
1-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-4-methylimidazol-2-amine
CID 106554124
N-butyl-1-(2-chloro-5-methylphenyl)-4-methylimidazol-2-amine
CID 107628198
1-(2,5-difluorophenyl)-4-methyl-N-propylimidazol-2-amine
CID 106556858
N-butyl-1-(2,5-difluoro-4-methylphenyl)-4-methylimidazol-2-amine
CID 106583625
1-(2-bromo-4-methylphenyl)-N-butyl-4-methylimidazol-2-amine
CID 106555636
1-(2-chlorophenyl)-4-methyl-N-propylimidazol-2-amine
CID 106558751
1-(3-bromo-4-fluorophenyl)-N-butyl-4-methylimidazol-2-amine
CID 106581546
1-(2-bromo-5-fluorophenyl)-N-ethyl-4-methylimidazol-2-amine
CID 107628425
1-(2-chlorophenyl)-N-(3-methoxypropyl)-4-methylimidazol-2-amine
CID 106558787
1-(3,5-difluorophenyl)-4-methyl-N-propylimidazol-2-amine
CID 106559729
1-(3-chloro-4-methylphenyl)-4-methyl-N-propylimidazol-2-amine
CID 106555469

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2-chloro-4-fluorophenyl)-4-methylimidazol-2-amine?
The IUPAC name of N-butyl-1-(2-chloro-4-fluorophenyl)-4-methylimidazol-2-amine (CID 106554117) is N-butyl-1-(2-chloro-4-fluorophenyl)-4-methylimidazol-2-amine.
What is the SMILES notation for N-butyl-1-(2-chloro-4-fluorophenyl)-4-methylimidazol-2-amine?
The canonical SMILES for N-butyl-1-(2-chloro-4-fluorophenyl)-4-methylimidazol-2-amine is CCCCNc1nc(C)cn1-c1ccc(F)cc1Cl.
What is the InChIKey of N-butyl-1-(2-chloro-4-fluorophenyl)-4-methylimidazol-2-amine?
The InChIKey is MQLSJLNIYJSYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-3-4-7-17-14-18-10(2)9-19(14)13-6-5-11(16)8-12(13)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of N-butyl-1-(2-chloro-4-fluorophenyl)-4-methylimidazol-2-amine?
N-butyl-1-(2-chloro-4-fluorophenyl)-4-methylimidazol-2-amine has a molecular weight of 281.76 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(2-chloro-4-fluorophenyl)-4-methylimidazol-2-amine is sourced from PubChem (CID 106554117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).