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136722-55-9 | 5-Heptyn-2-one, 1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-, hydrochloride, (-)- (9CI)
CAS No: 136722-55-9 Catalog No: AG0012A2 MDL No:
Product Description
Catalog Number:
AG0012A2
Chemical Name:
5-Heptyn-2-one, 1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-, hydrochloride, (-)- (9CI)
CAS Number:
136722-55-9
Molecular Formula:
C19H26ClNO2
Molecular Weight:
335.8682
IUPAC Name:
1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenylhept-5-yn-2-one
InChI:
InChI=1S/C19H25NO2/c1-20(2)15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,22H,7,9,12-15H2,1-2H3
InChI Key:
BCOZTAXOTDBLEA-UHFFFAOYSA-N
SMILES:
CN(CC#CCCC(=O)C(c1ccccc1)(C1CCC1)O)C.Cl
Properties
Complexity:
435
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.189g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
299.414g/mol
Monoisotopic Mass:
299.189g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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