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116759-60-5 | Benzeneacetonitrile, α-(3-aminopropyl)-3,4,5-trimethoxy-α-(1-methylethyl)-
CAS No: 116759-60-5 Catalog No: AG000D6D MDL No:
Product Description
Catalog Number:
AG000D6D
Chemical Name:
Benzeneacetonitrile, α-(3-aminopropyl)-3,4,5-trimethoxy-α-(1-methylethyl)-
CAS Number:
116759-60-5
Molecular Formula:
C17H26N2O3
Molecular Weight:
306.3999
IUPAC Name:
5-amino-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
InChI:
InChI=1S/C17H26N2O3/c1-12(2)17(11-19,7-6-8-18)13-9-14(20-3)16(22-5)15(10-13)21-4/h9-10,12H,6-8,18H2,1-5H3
InChI Key:
WFMQKVGVBJCTSG-UHFFFAOYSA-N
SMILES:
NCCCC(c1cc(OC)c(c(c1)OC)OC)(C(C)C)C#N
Properties
Complexity:
365
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.194g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
306.406g/mol
Monoisotopic Mass:
306.194g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
77.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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