1-[(3-bromophenyl)methyl]-4-methylpiperazine

C12H17BrN2 — CID 765903

IUPAC1-[(3-bromophenyl)methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C12H17BrN2/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(13)9-11/h2-4,9H,5-8,10H2,1H3
InChIKeyOVXYTZQAXGEORT-UHFFFAOYSA-N
MW269.19 g/mol
LogP2.20
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-4-methylpiperazine

1-[(3-bromophenyl)methyl]-4-methylpiperazine (PubChem CID 765903) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-methylpiperazine
PubChem CID765903
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name1-[(3-bromophenyl)methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C12H17BrN2/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(13)9-11/h2-4,9H,5-8,10H2,1H3
InChIKeyOVXYTZQAXGEORT-UHFFFAOYSA-N
XLogP2.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-methylpiperazine (CID 765903) is 1-[(3-bromophenyl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-methylpiperazine is CN1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-methylpiperazine?
The InChIKey is OVXYTZQAXGEORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(13)9-11/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-methylpiperazine?
1-[(3-bromophenyl)methyl]-4-methylpiperazine has a molecular weight of 269.19 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-methylpiperazine is sourced from PubChem (CID 765903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).