chempirical

3,4-Dichlorophenethylamine

C8H9Cl2NCAS 21581-45-3190.07 g/mol

Open in Covalent MOL file
H2NClCl
Aryl halidePrimary amine

Properties

Molecular formula
C8H9Cl2N
Molar mass
190.07 g/mol
Exact mass
189.0112 Da
logP
2.49Crippen estimate
Polar surface area
26.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
21581-45-3
SMILES
C1=CC(=C(C=C1CCN)Cl)Cl
InChIKey
MQPUAVYKVIHUJP-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3-4,11H2

Weigh it out

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

Work with 3,4-Dichlorophenethylamine

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

3,4-Dichlorobenzenemethanamine102-49-863 % similar 2-(3,4-Dichlorophenyl)ethanol35364-79-559 % similar 2-(4-Chlorophenyl)ethylamine156-41-256 % similar 3,4-Dichlorobenzyl chloride102-47-654 % similar 2-(3-Chlorophenyl)ethylamine13078-79-053 % similar 3,4-Dichlorobenzenemethanol1805-32-952 % similar 3,4-Dichlorobenzyl bromide18880-04-152 % similar 2-(2-Chlorophenyl)ethylamine13078-80-350 % similar

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

Same formula

(alphaR)-2,4-Dichloro-alpha-methylbenzenemethanamine133773-29-2 2,6-Dichlorophenethylamine14573-23-0 (2,4-Dichlorobenzyl)methylamine5013-77-4 2,5-Dichlorobenzeneethanamine56133-86-9 1-(2,4-Dichlorophenyl)ethylamine89981-75-9

Elsewhere

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