Pimavanserin Impurity 42

CAT: 1299-RM-P091342-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P091342-01Size:10 mg

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CAS Number

37806-39-6

Synonyms

(3-isobutoxyphenyl) methanamine

Molecular Formula

C11H17NO

Molecular Weight

179.26

Target Alternative Name

Pimavanserin

Product Name Synonym

(3-isobutoxyphenyl) methanamine

Chemical Information

(3-(2-Methylpropoxy)phenyl)methanamine

CAS Number	37806-39-6
PubChem CID	16783323
IUPAC Name	[3-(2-methylpropoxy)phenyl]methanamine
Molecular Formula	C11H17NO
Molecular Weight	179.26
XLogP	2.2
Topological Polar Surface Area	35.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	13
Formal Charge	0
Complexity	136

SMILES

CC(C)COC1=CC=CC(=C1)CN

InChI

InChI=1S/C11H17NO/c1-9(2)8-13-11-5-3-4-10(6-11)7-12/h3-6,9H,7-8,12H2,1-2H3

InChIKey

DLOAJJCCFGJMBQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 37806-39-6

CID: 16783323

Formula: C11H17NO

MW: 179.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	179.26
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	179.131014166
Monoisotopic Mass	179.131014166
Topological Polar Surface Area	35.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	136
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes