AG003EOO

172611-73-3 | 2-(1-((4-(Hydroxymethyl)phenyl)amino)-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione

AG003EOO

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CAS Number	172611-73-3
Catalog Number	AG003EOO(AGN-PC-0KV0K1)
Chemical Name	2-(1-((4-(Hydroxymethyl)phenyl)amino)-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione
IUPAC Name	3-hydroxy-2-[N-[4-(hydroxymethyl)phenyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
InChI	InChI=1S/C20H27NO3/c1-13(2)9-16(21-15-7-5-14(12-22)6-8-15)19-17(23)10-20(3,4)11-18(19)24/h5-8,13,22-23H,9-12H2,1-4H3
InChI Key	UKAQNIKHOWTQFY-UHFFFAOYSA-N
MDL Number	MFCD01075006
Molecular Formula	C20H27NO3
Molecular Weight	329.4333
SMILES	O=C1C(C(CC(C)(C)C1)=O)=C(NC2=CC=C(CO)C=C2)CC(C)C
Synonyms	Dmab-OH, 172611-73-3, 2-(1-((4-(Hydroxymethyl)phenyl)amino)-3-methylbutylidene)-5,5-dimethylcyclohexane-1,3-dione, 2-{1-[4-(Hydroxymethyl)phenylamino]-3-methylbutylidene}-5,5-dimethyl-1,3-cyclohexanedione, 2-[1-[4-(hydroxymethyl)anilino]-3-methylbutylidene]-5,5-dimethylcyclohexane-1,3-dione, ACMC-20ao6j, AC1MRUK1, SCHEMBL2035433, CTK4D4288, DTXSID60392812, BCP24737, ZINC6417063, MFCD01075006, AKOS024462388, AK162667, AS-35110, AX8266117, RT-012388, FT-0697820, J3.632.780D, J-010833, 4-[[1-(4,4-Dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino]benzenemethanol, 4-{N-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]-amino} benzyl alcohol, 1,3-Cyclohexanedione,2-[1-[[4-(hydroxymethyl)phenyl]amino]-3-methylbutylidene]-5,5-dimethyl-, 2-{1-[4-(Hydroxymethyl)phenylamino]-3-methylbutylidene}-5,5-dimethyl-1,3-cyclohexanedione, >=98.0% (HPLC), ACN-026462, CID3474205, 2-[1-[[4-(hydroxymethyl)phenyl]amino]-3-methyl-butylidene]-5,5-dimethyl-cyclohexane-1,3-dione,

Complexity	523
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	329.199g/mol
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	329.44g/mol
Monoisotopic Mass	329.199g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	69.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

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