2-tert-butyl-5-(3,4-dichlorophenyl)-3-prop-2-enylimidazol-4-amine

C16H19Cl2N3 — CID 63468748

IUPAC2-tert-butyl-5-(3,4-dichlorophenyl)-3-prop-2-enylimidazol-4-amine
SMILESC=CCn1c(C(C)(C)C)nc(-c2ccc(Cl)c(Cl)c2)c1N
InChIInChI=1S/C16H19Cl2N3/c1-5-8-21-14(19)13(20-15(21)16(2,3)4)10-6-7-11(17)12(18)9-10/h5-7,9H,1,8,19H2,2-4H3
InChIKeyNIRXPTHPBCUHEV-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.92
Rot. Bonds3

About 2-tert-butyl-5-(3,4-dichlorophenyl)-3-prop-2-enylimidazol-4-amine

2-tert-butyl-5-(3,4-dichlorophenyl)-3-prop-2-enylimidazol-4-amine (PubChem CID 63468748) has the molecular formula C16H19Cl2N3 and a molecular weight of 324.26 g/mol. Its IUPAC name is 2-tert-butyl-5-(3,4-dichlorophenyl)-3-prop-2-enylimidazol-4-amine.

Molecular Properties

Compound Name2-tert-butyl-5-(3,4-dichlorophenyl)-3-prop-2-enylimidazol-4-amine
PubChem CID63468748
Molecular FormulaC16H19Cl2N3
Molecular Weight324.26 g/mol
Exact Mass323.10
IUPAC Name2-tert-butyl-5-(3,4-dichlorophenyl)-3-prop-2-enylimidazol-4-amine
SMILESC=CCn1c(C(C)(C)C)nc(-c2ccc(Cl)c(Cl)c2)c1N
InChIInChI=1S/C16H19Cl2N3/c1-5-8-21-14(19)13(20-15(21)16(2,3)4)10-6-7-11(17)12(18)9-10/h5-7,9H,1,8,19H2,2-4H3
InChIKeyNIRXPTHPBCUHEV-UHFFFAOYSA-N
XLogP4.92
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(3,4-dichlorophenyl)-3-prop-2-enylimidazol-4-amine?
The IUPAC name of 2-tert-butyl-5-(3,4-dichlorophenyl)-3-prop-2-enylimidazol-4-amine (CID 63468748) is 2-tert-butyl-5-(3,4-dichlorophenyl)-3-prop-2-enylimidazol-4-amine.
What is the SMILES notation for 2-tert-butyl-5-(3,4-dichlorophenyl)-3-prop-2-enylimidazol-4-amine?
The canonical SMILES for 2-tert-butyl-5-(3,4-dichlorophenyl)-3-prop-2-enylimidazol-4-amine is C=CCn1c(C(C)(C)C)nc(-c2ccc(Cl)c(Cl)c2)c1N.
What is the InChIKey of 2-tert-butyl-5-(3,4-dichlorophenyl)-3-prop-2-enylimidazol-4-amine?
The InChIKey is NIRXPTHPBCUHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3/c1-5-8-21-14(19)13(20-15(21)16(2,3)4)10-6-7-11(17)12(18)9-10/h5-7,9H,1,8,19H2,2-4H3.
What are the key properties of 2-tert-butyl-5-(3,4-dichlorophenyl)-3-prop-2-enylimidazol-4-amine?
2-tert-butyl-5-(3,4-dichlorophenyl)-3-prop-2-enylimidazol-4-amine has a molecular weight of 324.26 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(3,4-dichlorophenyl)-3-prop-2-enylimidazol-4-amine is sourced from PubChem (CID 63468748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).