1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine

C14H17BrN4 — CID 171101458

IUPAC1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(-n3cnc(Br)c3)cc2)CC1
InChIInChI=1S/C14H17BrN4/c1-17-6-8-18(9-7-17)12-2-4-13(5-3-12)19-10-14(15)16-11-19/h2-5,10-11H,6-9H2,1H3
InChIKeyHKRDONQWRLDSGO-UHFFFAOYSA-N
MW321.22 g/mol
LogP2.39
Rot. Bonds2

About 1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine

1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine (PubChem CID 171101458) has the molecular formula C14H17BrN4 and a molecular weight of 321.22 g/mol. Its IUPAC name is 1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine
PubChem CID171101458
Molecular FormulaC14H17BrN4
Molecular Weight321.22 g/mol
Exact Mass320.06
IUPAC Name1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(-n3cnc(Br)c3)cc2)CC1
InChIInChI=1S/C14H17BrN4/c1-17-6-8-18(9-7-17)12-2-4-13(5-3-12)19-10-14(15)16-11-19/h2-5,10-11H,6-9H2,1H3
InChIKeyHKRDONQWRLDSGO-UHFFFAOYSA-N
XLogP2.39
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine?
The IUPAC name of 1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine (CID 171101458) is 1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine is CN1CCN(c2ccc(-n3cnc(Br)c3)cc2)CC1.
What is the InChIKey of 1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine?
The InChIKey is HKRDONQWRLDSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4/c1-17-6-8-18(9-7-17)12-2-4-13(5-3-12)19-10-14(15)16-11-19/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine?
1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine has a molecular weight of 321.22 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromoimidazol-1-yl)phenyl]-4-methylpiperazine is sourced from PubChem (CID 171101458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).