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114662-00-9 | 1,5-Naphthalenediol, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-
CAS No: 114662-00-9 Catalog No: AG000EZQ MDL No:
Product Description
Catalog Number:
AG000EZQ
Chemical Name:
1,5-Naphthalenediol, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-
CAS Number:
114662-00-9
Molecular Formula:
C16H21NO4
Molecular Weight:
291.3422
IUPAC Name:
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalene-1,5-diol
InChI:
InChI=1S/C16H21NO4/c1-10(2)17-8-11(18)9-21-15-7-6-13(19)12-4-3-5-14(20)16(12)15/h3-7,10-11,17-20H,8-9H2,1-2H3
InChI Key:
KBQGDOTZGXVBLR-UHFFFAOYSA-N
SMILES:
OC(COc1ccc(c2c1c(O)ccc2)O)CNC(C)C
Properties
Complexity:
313
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.147g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
291.347g/mol
Monoisotopic Mass:
291.147g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
82A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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