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119516-33-5 | 2-Propenenitrile, 3-[4-(diethylamino)phenyl]-, (2E)-
CAS No: 119516-33-5 Catalog No: AG000IWY MDL No:
Product Description
Catalog Number:
AG000IWY
Chemical Name:
2-Propenenitrile, 3-[4-(diethylamino)phenyl]-, (2E)-
CAS Number:
119516-33-5
Molecular Formula:
C13H16N2
Molecular Weight:
200.2795
IUPAC Name:
(E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
InChI:
InChI=1S/C13H16N2/c1-3-15(4-2)13-9-7-12(8-10-13)6-5-11-14/h5-10H,3-4H2,1-2H3/b6-5+
InChI Key:
NPWFCIFHEOTMMN-AATRIKPKSA-N
SMILES:
CCN(c1ccc(cc1)/C=C/C#N)CC
Properties
Complexity:
237
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
200.131g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
200.285g/mol
Monoisotopic Mass:
200.131g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
27A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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