1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine

C18H29BrN2 — CID 107639844

IUPAC1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine
SMILESCc1c(Br)cccc1N1CC(CC(C)C)NCC1C(C)C
InChIInChI=1S/C18H29BrN2/c1-12(2)9-15-11-21(18(10-20-15)13(3)4)17-8-6-7-16(19)14(17)5/h6-8,12-13,15,18,20H,9-11H2,1-5H3
InChIKeyCYFSJMOQBWSBNM-UHFFFAOYSA-N
MW353.35 g/mol
LogP4.61
Rot. Bonds4

About 1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine

1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine (PubChem CID 107639844) has the molecular formula C18H29BrN2 and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine
PubChem CID107639844
Molecular FormulaC18H29BrN2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC Name1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine
SMILESCc1c(Br)cccc1N1CC(CC(C)C)NCC1C(C)C
InChIInChI=1S/C18H29BrN2/c1-12(2)9-15-11-21(18(10-20-15)13(3)4)17-8-6-7-16(19)14(17)5/h6-8,12-13,15,18,20H,9-11H2,1-5H3
InChIKeyCYFSJMOQBWSBNM-UHFFFAOYSA-N
XLogP4.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine (CID 107639844) is 1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine is Cc1c(Br)cccc1N1CC(CC(C)C)NCC1C(C)C.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine?
The InChIKey is CYFSJMOQBWSBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2/c1-12(2)9-15-11-21(18(10-20-15)13(3)4)17-8-6-7-16(19)14(17)5/h6-8,12-13,15,18,20H,9-11H2,1-5H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine?
1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine has a molecular weight of 353.35 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine is sourced from PubChem (CID 107639844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).