1-[(3-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-methylimidazol-2-amine

C15H19ClFN3O — CID 106570234

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-methylimidazol-2-amine
SMILESCOCCCNc1nc(C)cn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H19ClFN3O/c1-11-9-20(15(19-11)18-6-3-7-21-2)10-12-4-5-14(17)13(16)8-12/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,18,19)
InChIKeyZVGRRVHINIXXHF-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.48
Rot. Bonds7

About 1-[(3-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-methylimidazol-2-amine

1-[(3-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-methylimidazol-2-amine (PubChem CID 106570234) has the molecular formula C15H19ClFN3O and a molecular weight of 311.79 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-methylimidazol-2-amine.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-methylimidazol-2-amine
PubChem CID106570234
Molecular FormulaC15H19ClFN3O
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-methylimidazol-2-amine
SMILESCOCCCNc1nc(C)cn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H19ClFN3O/c1-11-9-20(15(19-11)18-6-3-7-21-2)10-12-4-5-14(17)13(16)8-12/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,18,19)
InChIKeyZVGRRVHINIXXHF-UHFFFAOYSA-N
XLogP3.48
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[(3-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-methylimidazol-2-amine?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-methylimidazol-2-amine (CID 106570234) is 1-[(3-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-methylimidazol-2-amine.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-methylimidazol-2-amine?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-methylimidazol-2-amine is COCCCNc1nc(C)cn1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-methylimidazol-2-amine?
The InChIKey is ZVGRRVHINIXXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O/c1-11-9-20(15(19-11)18-6-3-7-21-2)10-12-4-5-14(17)13(16)8-12/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,18,19).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-methylimidazol-2-amine?
1-[(3-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-methylimidazol-2-amine has a molecular weight of 311.79 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-N-(3-methoxypropyl)-4-methylimidazol-2-amine is sourced from PubChem (CID 106570234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).