5-(4-bromo-3-methylphenyl)-2-methyl-3-prop-2-ynylimidazol-4-amine

C14H14BrN3 — CID 66481657

IUPAC5-(4-bromo-3-methylphenyl)-2-methyl-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1c(C)nc(-c2ccc(Br)c(C)c2)c1N
InChIInChI=1S/C14H14BrN3/c1-4-7-18-10(3)17-13(14(18)16)11-5-6-12(15)9(2)8-11/h1,5-6,8H,7,16H2,2-3H3
InChIKeyAZEAVDSQDLVERR-UHFFFAOYSA-N
MW304.19 g/mol
LogP3.14
Rot. Bonds2

About 5-(4-bromo-3-methylphenyl)-2-methyl-3-prop-2-ynylimidazol-4-amine

5-(4-bromo-3-methylphenyl)-2-methyl-3-prop-2-ynylimidazol-4-amine (PubChem CID 66481657) has the molecular formula C14H14BrN3 and a molecular weight of 304.19 g/mol. Its IUPAC name is 5-(4-bromo-3-methylphenyl)-2-methyl-3-prop-2-ynylimidazol-4-amine.

Molecular Properties

Compound Name5-(4-bromo-3-methylphenyl)-2-methyl-3-prop-2-ynylimidazol-4-amine
PubChem CID66481657
Molecular FormulaC14H14BrN3
Molecular Weight304.19 g/mol
Exact Mass303.04
IUPAC Name5-(4-bromo-3-methylphenyl)-2-methyl-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1c(C)nc(-c2ccc(Br)c(C)c2)c1N
InChIInChI=1S/C14H14BrN3/c1-4-7-18-10(3)17-13(14(18)16)11-5-6-12(15)9(2)8-11/h1,5-6,8H,7,16H2,2-3H3
InChIKeyAZEAVDSQDLVERR-UHFFFAOYSA-N
XLogP3.14
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 53.14
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-(4-bromo-3-methylphenyl)-2-methyl-3-prop-2-ynylimidazol-4-amine?
The IUPAC name of 5-(4-bromo-3-methylphenyl)-2-methyl-3-prop-2-ynylimidazol-4-amine (CID 66481657) is 5-(4-bromo-3-methylphenyl)-2-methyl-3-prop-2-ynylimidazol-4-amine.
What is the SMILES notation for 5-(4-bromo-3-methylphenyl)-2-methyl-3-prop-2-ynylimidazol-4-amine?
The canonical SMILES for 5-(4-bromo-3-methylphenyl)-2-methyl-3-prop-2-ynylimidazol-4-amine is C#CCn1c(C)nc(-c2ccc(Br)c(C)c2)c1N.
What is the InChIKey of 5-(4-bromo-3-methylphenyl)-2-methyl-3-prop-2-ynylimidazol-4-amine?
The InChIKey is AZEAVDSQDLVERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3/c1-4-7-18-10(3)17-13(14(18)16)11-5-6-12(15)9(2)8-11/h1,5-6,8H,7,16H2,2-3H3.
What are the key properties of 5-(4-bromo-3-methylphenyl)-2-methyl-3-prop-2-ynylimidazol-4-amine?
5-(4-bromo-3-methylphenyl)-2-methyl-3-prop-2-ynylimidazol-4-amine has a molecular weight of 304.19 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-methylphenyl)-2-methyl-3-prop-2-ynylimidazol-4-amine is sourced from PubChem (CID 66481657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).