2-Chloro-N-cyclohexylacetamide

C₈H₁₄ClNOCAS 23605-23-4175.66 g/mol

Open in Covalent MOL file

Alkyl halide Amide

Properties

Molecular formula: C₈H₁₄ClNO
Molar mass: 175.66 g/mol
Exact mass: 175.0764 Da
logP: 1.67Crippen estimate
Polar surface area: 29.1 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

23605-23-4

SMILES

C1CCC(CC1)NC(=O)CCl

InChIKey

RLFIWYGMZQJEFO-UHFFFAOYSA-N

InChI

InChI=1S/C8H14ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h7H,1-6H2,(H,10,11)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.90 (br d, J = 5.0 Hz, 1H), 4.29 (s, 2H), 3.93 (m, J = 7.0, 5.0 Hz, 1H), 1.71 (q, J = 7.0 Hz, 4H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 4H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.7, 51.9, 47.4, 33.9, 26.9, 24.9.

[M + H]+

[M + H]+ Calcd for C8H15ClNO 176.0837

[M + Na]+

[M + Na]+ Calcd for C8H14ClNNaO 198.0656

[M − H]−

[M − H]− Calcd for C8H13ClNO 174.0691

Elemental analysis

Anal. Calcd for C8H14ClNO: C, 54.70; H, 8.03; N, 7.97.

Weigh it out

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

Names and synonyms

1 name

2-Chloro-N-cyclohexyl-acetamide

Work with 2-Chloro-N-cyclohexylacetamide

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

Dicyclohexylurea2387-23-752 % similar 2-Chloro-N-(1-methylethyl)acetamide2895-21-852 % similar Cyclohexylurea698-90-847 % similar N-(2-Chloroacetyl)alanine1190-32-543 % similar Dicyclohexylthiourea1212-29-941 % similar 2-Chloro-N-methylacetamide96-30-041 % similar N-(2-Chloroacetyl)-L-valine2279-16-541 % similar N-(2-Chloroacetyl)valine4090-17-941 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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