Home Nitriles 3-[(butylamino)methyl]benzonitrile

3-[(butylamino)methyl]benzonitrile

CAS No.:
90390-00-4
Catalog Number:
AG019LUE
Molecular Formula:
C12H16N2
Molecular Weight:
188.2688
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Product Description
Catalog Number:
AG019LUE
Chemical Name:
3-[(butylamino)methyl]benzonitrile
CAS Number:
90390-00-4
Molecular Formula:
C12H16N2
Molecular Weight:
188.2688
MDL Number:
MFCD11142457
IUPAC Name:
3-(butylaminomethyl)benzonitrile
InChI:
InChI=1S/C12H16N2/c1-2-3-7-14-10-12-6-4-5-11(8-12)9-13/h4-6,8,14H,2-3,7,10H2,1H3
InChI Key:
NRMAIIDKOGFGEJ-UHFFFAOYSA-N
SMILES:
CCCCNCc1cccc(c1)C#N
Properties
Complexity:
192  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.131g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
188.274g/mol
Monoisotopic Mass:
188.131g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
35.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  
Literature
Title Journal
Benzylamines: synthesis and evaluation of antimycobacterial properties. Journal of medicinal chemistry 19840901
Properties