1-(3-bromo-5-methoxyphenyl)-4-methyl-N-prop-2-enylimidazol-2-amine

C14H16BrN3O — CID 106579335

IUPAC1-(3-bromo-5-methoxyphenyl)-4-methyl-N-prop-2-enylimidazol-2-amine
SMILESC=CCNc1nc(C)cn1-c1cc(Br)cc(OC)c1
InChIInChI=1S/C14H16BrN3O/c1-4-5-16-14-17-10(2)9-18(14)12-6-11(15)7-13(8-12)19-3/h4,6-9H,1,5H2,2-3H3,(H,16,17)
InChIKeyPIUQXHRNXFYKJI-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.55
Rot. Bonds5

About 1-(3-bromo-5-methoxyphenyl)-4-methyl-N-prop-2-enylimidazol-2-amine

1-(3-bromo-5-methoxyphenyl)-4-methyl-N-prop-2-enylimidazol-2-amine (PubChem CID 106579335) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 1-(3-bromo-5-methoxyphenyl)-4-methyl-N-prop-2-enylimidazol-2-amine.

Molecular Properties

Compound Name1-(3-bromo-5-methoxyphenyl)-4-methyl-N-prop-2-enylimidazol-2-amine
PubChem CID106579335
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name1-(3-bromo-5-methoxyphenyl)-4-methyl-N-prop-2-enylimidazol-2-amine
SMILESC=CCNc1nc(C)cn1-c1cc(Br)cc(OC)c1
InChIInChI=1S/C14H16BrN3O/c1-4-5-16-14-17-10(2)9-18(14)12-6-11(15)7-13(8-12)19-3/h4,6-9H,1,5H2,2-3H3,(H,16,17)
InChIKeyPIUQXHRNXFYKJI-UHFFFAOYSA-N
XLogP3.55
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(3-bromo-5-methoxyphenyl)-4-methyl-N-prop-2-enylimidazol-2-amine?
The IUPAC name of 1-(3-bromo-5-methoxyphenyl)-4-methyl-N-prop-2-enylimidazol-2-amine (CID 106579335) is 1-(3-bromo-5-methoxyphenyl)-4-methyl-N-prop-2-enylimidazol-2-amine.
What is the SMILES notation for 1-(3-bromo-5-methoxyphenyl)-4-methyl-N-prop-2-enylimidazol-2-amine?
The canonical SMILES for 1-(3-bromo-5-methoxyphenyl)-4-methyl-N-prop-2-enylimidazol-2-amine is C=CCNc1nc(C)cn1-c1cc(Br)cc(OC)c1.
What is the InChIKey of 1-(3-bromo-5-methoxyphenyl)-4-methyl-N-prop-2-enylimidazol-2-amine?
The InChIKey is PIUQXHRNXFYKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-4-5-16-14-17-10(2)9-18(14)12-6-11(15)7-13(8-12)19-3/h4,6-9H,1,5H2,2-3H3,(H,16,17).
What are the key properties of 1-(3-bromo-5-methoxyphenyl)-4-methyl-N-prop-2-enylimidazol-2-amine?
1-(3-bromo-5-methoxyphenyl)-4-methyl-N-prop-2-enylimidazol-2-amine has a molecular weight of 322.21 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methoxyphenyl)-4-methyl-N-prop-2-enylimidazol-2-amine is sourced from PubChem (CID 106579335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).