Dobutamine Dimethoxy Impurity

CAT: 1596-AR-D06112-02Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-D06112-02Size:50 Units

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CAS Number

334947-73-8

Synonyms

Phenol, 2-methoxy-5-[2-[[3- (4-methoxyphenyl) -1-methylpropyl]amino]ethyl]- (9CI, ACI)

Molecular Formula

C20H27NO3

Molecular Weight

329.43

API Name

Dobutamine

Chemical Information

2-Methoxy-5-[2-[[3-(4-methoxyphenyl)-1-methylpropyl]amino]ethyl]phenol

CAS Number	334947-73-8
PubChem CID	10664134
IUPAC Name	2-methoxy-5-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]phenol
Molecular Formula	C20H27NO3
Molecular Weight	329.4
XLogP	4.1
Topological Polar Surface Area	50.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Heavy Atom Count	24
Formal Charge	0
Complexity	331

SMILES

CC(CCC1=CC=C(C=C1)OC)NCCC2=CC(=C(C=C2)OC)O

InChI

InChI=1S/C20H27NO3/c1-15(4-5-16-6-9-18(23-2)10-7-16)21-13-12-17-8-11-20(24-3)19(22)14-17/h6-11,14-15,21-22H,4-5,12-13H2,1-3H3

InChIKey

NGHUHKSQRPYTEK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 334947-73-8

CID: 10664134

Formula: C20H27NO3

MW: 329.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	329.4
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Exact Mass	329.19909372
Monoisotopic Mass	329.19909372
Topological Polar Surface Area	50.7 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	331
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes