1-[(3-bromophenyl)methyl]-4-(2-methylphenyl)piperazine

C18H21BrN2 — CID 785724

IUPAC1-[(3-bromophenyl)methyl]-4-(2-methylphenyl)piperazine
SMILESCc1ccccc1N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C18H21BrN2/c1-15-5-2-3-8-18(15)21-11-9-20(10-12-21)14-16-6-4-7-17(19)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyMFWPZENZOVIKID-UHFFFAOYSA-N
MW345.28 g/mol
LogP4.08
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-4-(2-methylphenyl)piperazine

1-[(3-bromophenyl)methyl]-4-(2-methylphenyl)piperazine (PubChem CID 785724) has the molecular formula C18H21BrN2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-(2-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-(2-methylphenyl)piperazine
PubChem CID785724
Molecular FormulaC18H21BrN2
Molecular Weight345.28 g/mol
Exact Mass344.09
IUPAC Name1-[(3-bromophenyl)methyl]-4-(2-methylphenyl)piperazine
SMILESCc1ccccc1N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C18H21BrN2/c1-15-5-2-3-8-18(15)21-11-9-20(10-12-21)14-16-6-4-7-17(19)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyMFWPZENZOVIKID-UHFFFAOYSA-N
XLogP4.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 54.08
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-(2-methylphenyl)piperazine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-(2-methylphenyl)piperazine (CID 785724) is 1-[(3-bromophenyl)methyl]-4-(2-methylphenyl)piperazine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-(2-methylphenyl)piperazine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-(2-methylphenyl)piperazine is Cc1ccccc1N1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-(2-methylphenyl)piperazine?
The InChIKey is MFWPZENZOVIKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2/c1-15-5-2-3-8-18(15)21-11-9-20(10-12-21)14-16-6-4-7-17(19)13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-(2-methylphenyl)piperazine?
1-[(3-bromophenyl)methyl]-4-(2-methylphenyl)piperazine has a molecular weight of 345.28 g/mol, XLogP of 4.08, 3 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-(2-methylphenyl)piperazine is sourced from PubChem (CID 785724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).