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16662-47-8 | Benzeneacetonitrile, α-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4,5-trimethoxy-α-(1-methylethyl)-
CAS No: 16662-47-8 Catalog No: AG001WVF MDL No:MFCD00867067
Product Description
Catalog Number:
AG001WVF
Chemical Name:
Benzeneacetonitrile, α-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4,5-trimethoxy-α-(1-methylethyl)-
CAS Number:
16662-47-8
Molecular Formula:
C28H40N2O5
Molecular Weight:
484.6276
MDL Number:
MFCD00867067
IUPAC Name:
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
InChI:
InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3
InChI Key:
XQLWNAFCTODIRK-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1OC)CCN(CCCC(c1cc(OC)c(c(c1)OC)OC)(C(C)C)C#N)C
Properties
Complexity:
639
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
484.294g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
484.637g/mol
Monoisotopic Mass:
484.294g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
73.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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