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Oprea1_155431,MLS000053086,1-(4-methoxy-2,3-dimethylbenzyl)azepane,SMR

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摘 要:Oprea1_155431,MLS000053086,1-(4-methoxy-2,3-dimethylbenzyl)azepane,SMR000069354, 1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane,Canonical SMILES: CC1=C(C=CC(=C1C)OC)CN2CCCCCC2,InChI: InChI=1/C16H25NO/c1-13-14(2)16(18-3)9-8-15(13)12-17-10-6-4-5-7-11-
[Synonyms]
Oprea1_155431
MLS000053086
1-(4-methoxy-2,3-dimethylbenzyl)azepane
SMR000069354

[Structure]
Oprea1_155431,MLS000053086,1-(4-methoxy-2,3-dimethylbenzyl)azepane,SMR

[ Properties Computed from Structure]
Molecular Weight247.3758 [g/mol]
Molecular FormulaC16H25NO
XLogP3.6
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count3
Exact Mass247.193614
MonoIsotopic Mass247.193614
Topological Polar Surface Area12.5
Heavy Atom Count18
Formal Charge0
Complexity235
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]azepane
Canonical SMILES: CC1=C(C=CC(=C1C)OC)CN2CCCCCC2
InChI: InChI=1/C16H25NO/c1-13-14(2)16(18-3)9-8-15(13)12-17-10-6-4-5-7-11-17/h8-
9H,4-7,10-12H2,1-3H3

 
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