Piperazine, 1-methyl-4-(1-oxobutyl)-

CAS Number: 10001-51-1
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CCCC(N1CCN(C)CC1)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C9H18N2O
Molecular Weight
170.255
Drug-likeness
5.9677
CAS
10001-51-1
InChI key
KZGIXRKCQDHVIX-UHFFFAOYSA-N
SMILES
CCCC(N1CCN(C)CC1)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: low
PropertyValue
CAS Number 10001-51-1
Molecule Name Piperazine, 1-methyl-4-(1-oxobutyl)-
Molecular Formula C9H18N2O
SMILES CCCC(N1CCN(C)CC1)=O
InChI InChI=1S/C9H18N2O/c1-3-4-9(12)11-7-5-10(2)6-8-11/h3-8H2,1-2H3
InChI Key KZGIXRKCQDHVIX-UHFFFAOYSA-N
CanonicalSyTyLFy 95538f6b1120a220
TotalMolweight 170.255
Molecular Weight 170.255
MonoisotopicMass 170.141913
CLogP 0.9083
CLogS -0.198
H Acceptors 3
TotalSurfaceArea 145.43
Relative PSA 0.13849
PolarSurfaceArea 23.55
Drug-likeness 5.9677
Mutagenic none
Tumorigenic none
Reproductive Effective low
Irritant none
Shape Index 0.75
Molecula Flexibility 0.49223
Molecular Complexity 0.52968
Fragments 1
Non HAtoms 12
NonCHAtoms 3
Electronegative Atoms 3
Rotatable Bond 2
Rings Closures 1
Small Rings 1
Sp3Atoms 9
Symmetricatoms 2
Amides 1
Amines 1
AlkylAmines 1
BasicNitrogens 1

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