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2-ethylamino-1-(4-methylphenyl)pentan-1-one,Canonical SMILES: CCCC(C(

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摘 要: 2-ethylamino-1-(4-methylphenyl)pentan-1-one,Canonical SMILES: CCCC(C(=O)C1=CC=C(C=C1)C)NCC,InChI: InChI=1/C14H21NO/c1-4-6-13(15-5-2)14(16)12-9-7-11(3)8-10-12/h7-10,13,,15H,4-6H2,1-3H3,Molecular Weight219.32264 [g/mol]Molecular FormulaC14H21NOXLogP3.
[Synonyms]

[Structure]
 2-ethylamino-1-(4-methylphenyl)pentan-1-one,Canonical SMILES: CCCC(C(

[ Properties Computed from Structure]
Molecular Weight219.32264 [g/mol]
Molecular FormulaC14H21NO
XLogP3.5
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count6
Tautomer Count2
Exact Mass219.162314
MonoIsotopic Mass219.162314
Topological Polar Surface Area29.1
Heavy Atom Count16
Formal Charge0
Complexity207
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-ethylamino-1-(4-methylphenyl)pentan-1-one
Canonical SMILES: CCCC(C(=O)C1=CC=C(C=C1)C)NCC
InChI: InChI=1/C14H21NO/c1-4-6-13(15-5-2)14(16)12-9-7-11(3)8-10-12/h7-10,13,
15H,4-6H2,1-3H3

 
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