5-(3-chloro-4-methylphenyl)-2-cyclopropyl-3-prop-2-ynylimidazol-4-amine

C16H16ClN3 — CID 106818291

IUPAC5-(3-chloro-4-methylphenyl)-2-cyclopropyl-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1c(C2CC2)nc(-c2ccc(C)c(Cl)c2)c1N
InChIInChI=1S/C16H16ClN3/c1-3-8-20-15(18)14(19-16(20)11-6-7-11)12-5-4-10(2)13(17)9-12/h1,4-5,9,11H,6-8,18H2,2H3
InChIKeyWJOJLRJBVXBGEF-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.60
Rot. Bonds3

About 5-(3-chloro-4-methylphenyl)-2-cyclopropyl-3-prop-2-ynylimidazol-4-amine

5-(3-chloro-4-methylphenyl)-2-cyclopropyl-3-prop-2-ynylimidazol-4-amine (PubChem CID 106818291) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-2-cyclopropyl-3-prop-2-ynylimidazol-4-amine.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)-2-cyclopropyl-3-prop-2-ynylimidazol-4-amine
PubChem CID106818291
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name5-(3-chloro-4-methylphenyl)-2-cyclopropyl-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1c(C2CC2)nc(-c2ccc(C)c(Cl)c2)c1N
InChIInChI=1S/C16H16ClN3/c1-3-8-20-15(18)14(19-16(20)11-6-7-11)12-5-4-10(2)13(17)9-12/h1,4-5,9,11H,6-8,18H2,2H3
InChIKeyWJOJLRJBVXBGEF-UHFFFAOYSA-N
XLogP3.60
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)-2-cyclopropyl-3-prop-2-ynylimidazol-4-amine?
The IUPAC name of 5-(3-chloro-4-methylphenyl)-2-cyclopropyl-3-prop-2-ynylimidazol-4-amine (CID 106818291) is 5-(3-chloro-4-methylphenyl)-2-cyclopropyl-3-prop-2-ynylimidazol-4-amine.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)-2-cyclopropyl-3-prop-2-ynylimidazol-4-amine?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)-2-cyclopropyl-3-prop-2-ynylimidazol-4-amine is C#CCn1c(C2CC2)nc(-c2ccc(C)c(Cl)c2)c1N.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)-2-cyclopropyl-3-prop-2-ynylimidazol-4-amine?
The InChIKey is WJOJLRJBVXBGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-3-8-20-15(18)14(19-16(20)11-6-7-11)12-5-4-10(2)13(17)9-12/h1,4-5,9,11H,6-8,18H2,2H3.
What are the key properties of 5-(3-chloro-4-methylphenyl)-2-cyclopropyl-3-prop-2-ynylimidazol-4-amine?
5-(3-chloro-4-methylphenyl)-2-cyclopropyl-3-prop-2-ynylimidazol-4-amine has a molecular weight of 285.78 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)-2-cyclopropyl-3-prop-2-ynylimidazol-4-amine is sourced from PubChem (CID 106818291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).