Cimaterol

CAT: 1299-RM-C271000-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-C271000-04Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

54239-37-1

Synonyms

2-amino-5- (1-hydroxy-2- (isopropylamino) ethyl) benzonitrile

Molecular Formula

C12H17N3O

Molecular Weight

219.29

Target Alternative Name

Cimaterol

Product Name Synonym

2-amino-5- (1-hydroxy-2- (isopropylamino) ethyl) benzonitrile

Chemical Information

Cimaterol

2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile is a nitrile and a member of benzenes.

CAS Number	54239-37-1
PubChem CID	2755
IUPAC Name	2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile
Molecular Formula	C12H17N3O
Molecular Weight	219.28
XLogP	1.7
Topological Polar Surface Area	82.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	16
Formal Charge	0
Complexity	258

SMILES

CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O

InChI

InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3

InChIKey

BUXRLJCGHZZYNE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 54239-37-1

CID: 2755

Formula: C12H17N3O

MW: 219.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	219.28
XLogP3	1.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	219.137162174
Monoisotopic Mass	219.137162174
Topological Polar Surface Area	82.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	258
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