1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one

C16H23BrN2O — CID 773311

IUPAC1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN2O/c1-13(2)11-16(20)19-9-7-18(8-10-19)12-14-3-5-15(17)6-4-14/h3-6,13H,7-12H2,1-2H3
InChIKeyVRYFICVDNDYIGM-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.14
Rot. Bonds4

About 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 773311) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID773311
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN2O/c1-13(2)11-16(20)19-9-7-18(8-10-19)12-14-3-5-15(17)6-4-14/h3-6,13H,7-12H2,1-2H3
InChIKeyVRYFICVDNDYIGM-UHFFFAOYSA-N
XLogP3.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one (CID 773311) is 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is VRYFICVDNDYIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-13(2)11-16(20)19-9-7-18(8-10-19)12-14-3-5-15(17)6-4-14/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 339.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 773311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).