Home Nitriles 3-methyl-2-(piperazin-1-yl)butanenitrile

3-methyl-2-(piperazin-1-yl)butanenitrile

CAS No.:
878218-09-8
Catalog Number:
AG019PKH
Molecular Formula:
C9H17N3
Molecular Weight:
167.2514
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Product Description
Catalog Number:
AG019PKH
Chemical Name:
3-methyl-2-(piperazin-1-yl)butanenitrile
CAS Number:
878218-09-8
Molecular Formula:
C9H17N3
Molecular Weight:
167.2514
MDL Number:
MFCD08239617
IUPAC Name:
3-methyl-2-piperazin-1-ylbutanenitrile
InChI:
InChI=1S/C9H17N3/c1-8(2)9(7-10)12-5-3-11-4-6-12/h8-9,11H,3-6H2,1-2H3
InChI Key:
YNRKRSARIUEUAT-UHFFFAOYSA-N
SMILES:
CC(C(N1CCNCC1)C#N)C
Properties
Complexity:
174  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
167.142g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
167.256g/mol
Monoisotopic Mass:
167.142g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
39.1A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties