3-Methylbenzylamine

CAT: 0127-OR4723-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR4723-01Size:5 g

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CAS Number

100-81-2

Synonyms

(3-Methylphenyl) methylamine, 3- (Aminomethyl) toluene

MDL Number

MFCD00008118

Purity

98%

Smiles

Cc1cccc(CN)c1

Chemical Information

3-Methylbenzylamine

CAS Number	100-81-2
PubChem CID	66015
IUPAC Name	(3-methylphenyl)methanamine
Molecular Formula	C8H11N
Molecular Weight	121.18
XLogP	1.3
Topological Polar Surface Area	26
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	9
Formal Charge	0
Complexity	80

SMILES

CC1=CC(=CC=C1)CN

InChI

InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3

InChIKey

RGXUCUWVGKLACF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 100-81-2

CID: 66015

Formula: C8H11N

MW: 121.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	121.18
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	121.089149355
Monoisotopic Mass	121.089149355
Topological Polar Surface Area	26 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	80.6
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

Catalog	Name
PC5782-01	3-Fluoro-alpha-methylbenzylamine
PC302093-01	3-Fluoro-5-methylbenzylamine
OR1021474	3-Chloro-2-methylbenzylamine
OR307051-01	3-Bromo-N-methylbenzylamine
OR936302-01	3-Methyl-N-methylbenzylamine
PC302092-01	3-Fluoro-2-methylbenzylamine
OR925353-01	3-Methoxy-N-methylbenzylamine
OR470897-01	3-Bromo-4-methylbenzylamine
OR0253-01	3-Chloro-4-methylbenzylamine
PC0356-01	3-Fluoro-4-methylbenzylamine

Catalog	Name
sc-223551	3-Methylbenzylamine
sc-239163A	(±) -α-Methylbenzylamine
CXB55832-01	3-Bromo-4-methylbenzylamine
MBS6027176-01	3-Methoxy-N-methylbenzylamine
sc-260952A	3-Fluoro-4-methylbenzylamine
sc-299038A	3-Fluoro-2-methylbenzylamine
sc-231848	3-Methyl-N-methylbenzylamine
GTR19251417-01	3-Chloro-4-methylbenzylamine
TDA07180-01	2-Fluoro-3-methylbenzylamine
425760-01	3-Fluoro-n-methylbenzylamine