chempirical

4-Amino-3-chloro-5-methylbenzonitrile

C8H7ClN2CAS 158296-69-6166.61 g/mol

Open in Covalent MOL file
H2NClN
Aryl halideNitrilePrimary amine

Properties

Molecular formula
C8H7ClN2
Molar mass
166.61 g/mol
Exact mass
166.0298 Da
logP
2.10Crippen estimate
Polar surface area
49.8 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
0

Identifiers

CAS number
158296-69-6
SMILES
CC1=CC(=CC(=C1N)Cl)C#N
InChIKey
NDTNVCCDQAOBSZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClN2/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3H,11H2,1H3

Weigh it out

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

Work with 4-Amino-3-chloro-5-methylbenzonitrile

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

Similar compounds

4-Amino-3,5-dimethylbenzonitrile74896-24-572 % similar 4-Amino-3,5-dichlorobenzonitrile78473-00-472 % similar 3-Chloro-4-methylbenzonitrile21423-81-456 % similar 4-Bromo-2-chloro-6-methylbenzenamine30273-42-851 % similar 2-Chloro-6-methylaniline87-63-848 % similar 4-Hydroxy-3,5-dimethylbenzonitrile4198-90-747 % similar 2-Amino-3-chlorobenzonitrile53312-77-944 % similar 2-Chloro-6-methylbenzonitrile6575-09-344 % similar

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

Same formula

2-Chloro-3-cyano-4,6-dimethylpyridine14237-71-9 5-Chloro-2-methylbenzimidazole2818-69-1 2-(Chloromethyl)benzimidazole4857-04-9 4-Chloro-3-methyl-1H-pyrrolo[2,3-B]pyridine688782-02-7

Elsewhere

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