2-bromo-1-(4-tert-butylpiperazin-1-yl)propan-1-one

C11H21BrN2O — CID 107904948

IUPAC2-bromo-1-(4-tert-butylpiperazin-1-yl)propan-1-one
SMILESCC(Br)C(=O)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C11H21BrN2O/c1-9(12)10(15)13-5-7-14(8-6-13)11(2,3)4/h9H,5-8H2,1-4H3
InChIKeyRJBCXTTYWGLMQE-UHFFFAOYSA-N
MW277.21 g/mol
LogP1.71
Rot. Bonds1

About 2-bromo-1-(4-tert-butylpiperazin-1-yl)propan-1-one

2-bromo-1-(4-tert-butylpiperazin-1-yl)propan-1-one (PubChem CID 107904948) has the molecular formula C11H21BrN2O and a molecular weight of 277.21 g/mol. Its IUPAC name is 2-bromo-1-(4-tert-butylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4-tert-butylpiperazin-1-yl)propan-1-one
PubChem CID107904948
Molecular FormulaC11H21BrN2O
Molecular Weight277.21 g/mol
Exact Mass276.08
IUPAC Name2-bromo-1-(4-tert-butylpiperazin-1-yl)propan-1-one
SMILESCC(Br)C(=O)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C11H21BrN2O/c1-9(12)10(15)13-5-7-14(8-6-13)11(2,3)4/h9H,5-8H2,1-4H3
InChIKeyRJBCXTTYWGLMQE-UHFFFAOYSA-N
XLogP1.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylpiperazin-1-yl)ethanone
CID 20580594
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one
CID 61430696
2-amino-1-(4-tert-butylpiperazin-1-yl)-3-methylpentan-1-one
CID 61430985
4-tert-butyl-N-propan-2-ylpiperazine-1-carboxamide
CID 113074849
2-bromo-1-(4-tert-butylpiperazin-1-yl)ethanone
CID 63680684
4-(2-bromopropanoyl)-N-ethylpiperazine-1-carboxamide
CID 107904221
azepan-1-yl-(4-tert-butylpiperazin-1-yl)methanone
CID 116654564
4-tert-butyl-N-methylpiperazine-1-carboxamide
CID 59788280
4-tert-butyl-N-(4-tert-butylpiperazin-1-yl)-N-methylpiperazine-1-carboxamide
CID 176629800
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-2-phenylethanone
CID 104897697
1-(aziridin-1-yl)-2,3-dimethylbutan-1-one
CID 126991389
4-(4-tert-butylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 90909249

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-tert-butylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-bromo-1-(4-tert-butylpiperazin-1-yl)propan-1-one (CID 107904948) is 2-bromo-1-(4-tert-butylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(4-tert-butylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-bromo-1-(4-tert-butylpiperazin-1-yl)propan-1-one is CC(Br)C(=O)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 2-bromo-1-(4-tert-butylpiperazin-1-yl)propan-1-one?
The InChIKey is RJBCXTTYWGLMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN2O/c1-9(12)10(15)13-5-7-14(8-6-13)11(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of 2-bromo-1-(4-tert-butylpiperazin-1-yl)propan-1-one?
2-bromo-1-(4-tert-butylpiperazin-1-yl)propan-1-one has a molecular weight of 277.21 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-tert-butylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 107904948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).