Free Chemical Databases
-
[Synonyms]
NSC11407
6279-71-6
[Structure]
[ Properties Computed from Structure]
Molecular Weight 325.48764 [g/mol] Molecular Formula C22H31NO XLogP 6.5 H-Bond Donor 1 H-Bond Acceptor 2 Rotatable Bond Count 7 Tautomer Count 3 Exact Mass 325.240565 MonoIsotopic Mass 325.240565 Topological Polar Surface Area 23.5 Heavy Atom Count 24 Formal Charge 0 Complexity 357 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 2-(diethylaminomethyl)-4-(2-methylbutan-2-yl)-6-phenylphenol
Canonical SMILES: CCC(C)(C)C1=CC(=C(C(=C1)C2=CC=CC=C2)O)CN(CC)CC
InChI: InChI=1/C22H31NO/c1-6-22(4,
5)19-14-18(16-23(7-2)8-3)21(24)20(15-19)17-12-10-9-11-13-17/h9-15,24H,
6-8,16H2,1-5H3
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