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139055-45-1 | Propanedinitrile, 2-[[4-(butylphenylamino)-2-methoxyphenyl]methylene]-
CAS No: 139055-45-1 Catalog No: AG001A3M MDL No:
Product Description
Catalog Number:
AG001A3M
Chemical Name:
Propanedinitrile, 2-[[4-(butylphenylamino)-2-methoxyphenyl]methylene]-
CAS Number:
139055-45-1
Molecular Formula:
C21H21N3O
Molecular Weight:
331.4109
IUPAC Name:
2-[[4-(N-butylanilino)-2-methoxyphenyl]methylidene]propanedinitrile
InChI:
InChI=1S/C21H21N3O/c1-3-4-12-24(19-8-6-5-7-9-19)20-11-10-18(21(14-20)25-2)13-17(15-22)16-23/h5-11,13-14H,3-4,12H2,1-2H3
InChI Key:
QHFKJIBJKGNIMT-UHFFFAOYSA-N
SMILES:
CCCCN(c1ccccc1)c1ccc(c(c1)OC)C=C(C#N)C#N
Properties
Complexity:
514
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.168g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
331.419g/mol
Monoisotopic Mass:
331.168g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
60A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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