N-Methyl-beta-alaninenitrile

CAT: 0926-FM00044-01Size: 100 gDry Ice: NoHazardous: No

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CAT#:0926-FM00044-01Size:100 g

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CAS Number

693-05-0

Synonyms

3- (Methylamino) propionitrile

MDL Number

MFCD00001954

Smiles

CNCCC#N

Molecular Formula

C4H8N2

Molecular Weight

84.12 g/mol

Controlled

Chemical Information

Propanenitrile, 3-(methylamino)-

CAS Number	693-05-0
PubChem CID	69656
IUPAC Name	3-(methylamino)propanenitrile
Molecular Formula	C4H8N2
Molecular Weight	84.12
XLogP	-0.5
Topological Polar Surface Area	35.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	6
Formal Charge	0
Complexity	59

SMILES

CNCCC#N

InChI

InChI=1S/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3

InChIKey

UNIJBMUBHBAUET-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 693-05-0

CID: 69656

Formula: C4H8N2

MW: 84.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	84.12
XLogP3	-0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	84.068748264
Monoisotopic Mass	84.068748264
Topological Polar Surface Area	35.8 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	59.2
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

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Catalog	Name
281528-01	N-Methyl-b-alaninenitrile
M10440-01	N-Methyl-b-alaninenitrile 98%
TRC-M327835-1G	N-Methyl-beta-phenylbenzenepropanamide
TRC-M276575-100MG	N-Methyl-beta-alanine
sc-269780	N-Boc-beta-alanine-beta-methyl-N-carboxyanhydride
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sc-482668A	Fmoc-N-methyl-beta-alanine
TRC-M276577-5MG	N-Methyl-Beta-alanine-d3
449697-01	Ethyl N-Methyl-beta-alaninate
TRC-M337740-500MG	N-Methoxy-N-methyl-beta-D-glucopyranosylamine