3-benzyl-1-(3-bromo-5-methylphenyl)piperazine

C18H21BrN2 — CID 107580098

IUPAC3-benzyl-1-(3-bromo-5-methylphenyl)piperazine
SMILESCc1cc(Br)cc(N2CCNC(Cc3ccccc3)C2)c1
InChIInChI=1S/C18H21BrN2/c1-14-9-16(19)12-18(10-14)21-8-7-20-17(13-21)11-15-5-3-2-4-6-15/h2-6,9-10,12,17,20H,7-8,11,13H2,1H3
InChIKeyDKLMUPWPKNWHSM-UHFFFAOYSA-N
MW345.28 g/mol
LogP3.78
Rot. Bonds3

About 3-benzyl-1-(3-bromo-5-methylphenyl)piperazine

3-benzyl-1-(3-bromo-5-methylphenyl)piperazine (PubChem CID 107580098) has the molecular formula C18H21BrN2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 3-benzyl-1-(3-bromo-5-methylphenyl)piperazine.

Molecular Properties

Compound Name3-benzyl-1-(3-bromo-5-methylphenyl)piperazine
PubChem CID107580098
Molecular FormulaC18H21BrN2
Molecular Weight345.28 g/mol
Exact Mass344.09
IUPAC Name3-benzyl-1-(3-bromo-5-methylphenyl)piperazine
SMILESCc1cc(Br)cc(N2CCNC(Cc3ccccc3)C2)c1
InChIInChI=1S/C18H21BrN2/c1-14-9-16(19)12-18(10-14)21-8-7-20-17(13-21)11-15-5-3-2-4-6-15/h2-6,9-10,12,17,20H,7-8,11,13H2,1H3
InChIKeyDKLMUPWPKNWHSM-UHFFFAOYSA-N
XLogP3.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(3-bromo-5-methylphenyl)piperazine?
The IUPAC name of 3-benzyl-1-(3-bromo-5-methylphenyl)piperazine (CID 107580098) is 3-benzyl-1-(3-bromo-5-methylphenyl)piperazine.
What is the SMILES notation for 3-benzyl-1-(3-bromo-5-methylphenyl)piperazine?
The canonical SMILES for 3-benzyl-1-(3-bromo-5-methylphenyl)piperazine is Cc1cc(Br)cc(N2CCNC(Cc3ccccc3)C2)c1.
What is the InChIKey of 3-benzyl-1-(3-bromo-5-methylphenyl)piperazine?
The InChIKey is DKLMUPWPKNWHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2/c1-14-9-16(19)12-18(10-14)21-8-7-20-17(13-21)11-15-5-3-2-4-6-15/h2-6,9-10,12,17,20H,7-8,11,13H2,1H3.
What are the key properties of 3-benzyl-1-(3-bromo-5-methylphenyl)piperazine?
3-benzyl-1-(3-bromo-5-methylphenyl)piperazine has a molecular weight of 345.28 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(3-bromo-5-methylphenyl)piperazine is sourced from PubChem (CID 107580098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).