(2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone

C13H17BrN2O — CID 79015131

IUPAC(2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
SMILESCC1(C)CN(C(=O)c2ccccc2Br)CCN1
InChIInChI=1S/C13H17BrN2O/c1-13(2)9-16(8-7-15-13)12(17)10-5-3-4-6-11(10)14/h3-6,15H,7-9H2,1-2H3
InChIKeyKITCOSAVGMKAMZ-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.27
Rot. Bonds1

About (2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone

(2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone (PubChem CID 79015131) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
PubChem CID79015131
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
SMILESCC1(C)CN(C(=O)c2ccccc2Br)CCN1
InChIInChI=1S/C13H17BrN2O/c1-13(2)9-16(8-7-15-13)12(17)10-5-3-4-6-11(10)14/h3-6,15H,7-9H2,1-2H3
InChIKeyKITCOSAVGMKAMZ-UHFFFAOYSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-chlorophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 113248341
(3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone
CID 82993428
(2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 107688424
(2-bromophenyl)-(3,3-dimethylazetidin-1-yl)methanone
CID 130958890
(3,3-dimethylpiperazin-1-yl)-(1H-indol-3-yl)methanone
CID 115273190
(3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 79014930
(4-bromo-3-methylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 112706000
2,3-dihydro-1,4-benzodioxin-5-yl-(3,3-dimethylpiperazin-1-yl)methanone
CID 79506782
(2,5-dimethylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79506872
(3,3-dimethylpiperazin-1-yl)-(3-hydroxy-2-pyridinyl)methanone
CID 167812164
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
(3,3-dimethylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 79015249

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone (CID 79015131) is (2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone is CC1(C)CN(C(=O)c2ccccc2Br)CCN1.
What is the InChIKey of (2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
The InChIKey is KITCOSAVGMKAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-13(2)9-16(8-7-15-13)12(17)10-5-3-4-6-11(10)14/h3-6,15H,7-9H2,1-2H3.
What are the key properties of (2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone?
(2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone has a molecular weight of 297.20 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 79015131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).