chempirical

4-Cyanobenzylamine

C8H8N2CAS 10406-25-4132.17 g/mol

Open in Covalent MOL file
NNH2
NitrilePrimary amine

Properties

Molecular formula
C8H8N2
Molar mass
132.17 g/mol
Exact mass
132.0687 Da
Density
0.9406 g/mL (at 20 °C)
Melting point
19 °C
Boiling point
92 °C (at 5 Torr)
logP
1.02Crippen estimate
Polar surface area
49.8 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
10406-25-4
SMILES
N#Cc1ccc(CN)cc1
InChIKey
LFIWXXXFJFOECP-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5,9H2

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

7 names
  • Benzonitrile, 4-(aminomethyl)-
  • p-Tolunitrile, α-amino-
  • 4-(Aminomethyl)benzonitrile
  • p-Cyanobenzylamine
  • p-Cyanophenylmethylamine
  • α-Amino-p-tolunitrile
  • (4-Cyanophenyl)methanamine

Work with 4-Cyanobenzylamine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-(Aminomethyl)benzonitrile hydrochloride15996-76-6Salt

Similar compounds

4,4'-(1-Methylene) bis-benzonitrile10466-37-263 % similar 4-(Hydroxymethyl)benzonitrile874-89-558 % similar P-Xylylenediamine539-48-057 % similar 1,4-Dicyanobenzene623-26-757 % similar 4-Cyanobenzyl bromide17201-43-356 % similar 4-Ethylbenzonitrile25309-65-356 % similar 4-(2-Hydroxyethyl)benzonitrile69395-13-756 % similar 4-Cyanobenzyl chloride874-86-256 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Methylbenzimidazole1632-83-3 5-Methyl-1H-indazole1776-37-0 2-Methyl-7-azaindole23612-48-8 2-Amino-4-methylbenzonitrile26830-96-6 Phenylglycine nitrile2973-50-4 2-(Phenylamino)acetonitrile3009-97-0 3-Methyl-1H-indazole3176-62-3 4-Aminophenylacetonitrile3544-25-0

Elsewhere

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