4-(2-methylpropyl)piperazine-1-carbonyl chloride

C9H17ClN2O — CID 79887256

IUPAC4-(2-methylpropyl)piperazine-1-carbonyl chloride
SMILESCC(C)CN1CCN(C(=O)Cl)CC1
InChIInChI=1S/C9H17ClN2O/c1-8(2)7-11-3-5-12(6-4-11)9(10)13/h8H,3-7H2,1-2H3
InChIKeyMUOWGIVTLIRRNC-UHFFFAOYSA-N
MW204.70 g/mol
LogP1.62
Rot. Bonds2

About 4-(2-methylpropyl)piperazine-1-carbonyl chloride

4-(2-methylpropyl)piperazine-1-carbonyl chloride (PubChem CID 79887256) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is 4-(2-methylpropyl)piperazine-1-carbonyl chloride.

Molecular Properties

Compound Name4-(2-methylpropyl)piperazine-1-carbonyl chloride
PubChem CID79887256
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name4-(2-methylpropyl)piperazine-1-carbonyl chloride
SMILESCC(C)CN1CCN(C(=O)Cl)CC1
InChIInChI=1S/C9H17ClN2O/c1-8(2)7-11-3-5-12(6-4-11)9(10)13/h8H,3-7H2,1-2H3
InChIKeyMUOWGIVTLIRRNC-UHFFFAOYSA-N
XLogP1.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoacetic acid
CID 2051289
2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 2756453
[4-(2-methylpropyl)piperazin-1-yl]-piperidin-1-ylmethanone
CID 70534208
5-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]hexane-1,3-dione
CID 155656405
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119831591
2-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60950003
2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
CID 60962672
[4-(2-methylpropyl)piperazin-1-yl]-piperazin-1-ylmethanone
CID 62775488
N-ethyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 115569927
1-[4-(2-methylpropyl)piperazin-1-yl]pentan-1-one
CID 113072856
(2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119831584
(4-methylpiperidin-1-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 116655615

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)piperazine-1-carbonyl chloride?
The IUPAC name of 4-(2-methylpropyl)piperazine-1-carbonyl chloride (CID 79887256) is 4-(2-methylpropyl)piperazine-1-carbonyl chloride.
What is the SMILES notation for 4-(2-methylpropyl)piperazine-1-carbonyl chloride?
The canonical SMILES for 4-(2-methylpropyl)piperazine-1-carbonyl chloride is CC(C)CN1CCN(C(=O)Cl)CC1.
What is the InChIKey of 4-(2-methylpropyl)piperazine-1-carbonyl chloride?
The InChIKey is MUOWGIVTLIRRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-8(2)7-11-3-5-12(6-4-11)9(10)13/h8H,3-7H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)piperazine-1-carbonyl chloride?
4-(2-methylpropyl)piperazine-1-carbonyl chloride has a molecular weight of 204.70 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)piperazine-1-carbonyl chloride is sourced from PubChem (CID 79887256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).