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84639-09-8 | Acetonitrile, [[2-(4-methoxyphenyl)-1-methylethyl]amino]-
CAS No: 84639-09-8 Catalog No: AG004TRA MDL No:
Product Description
Catalog Number:
AG004TRA
Chemical Name:
Acetonitrile, [[2-(4-methoxyphenyl)-1-methylethyl]amino]-
CAS Number:
84639-09-8
Molecular Formula:
C12H16N2O
Molecular Weight:
204.2682
IUPAC Name:
2-[1-(4-methoxyphenyl)propan-2-ylamino]acetonitrile
InChI:
InChI=1S/C12H16N2O/c1-10(14-8-7-13)9-11-3-5-12(15-2)6-4-11/h3-6,10,14H,8-9H2,1-2H3
InChI Key:
FKLSMIYEKWTKQX-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)CC(NCC#N)C
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.126g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
204.273g/mol
Monoisotopic Mass:
204.126g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
45A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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