Standard Compound Records

Database Entry: cq_10500

2D-Structure

3D-Structure

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Basic Information

Name:N-(3-Amino-4-chlorophenyl)acetamide
Synonyms:N-(3-Amino-4-chlorophenyl)acetamide;51867-83-5;EINECS 257-485-9;N-(3-amino-4-chloro-phenyl)acetamide;N-(3-amino-4-chloro-phenyl)ethanamide;5-Acetylamido-2-chloroaniline
Molecular Weight:184.62286
Formula:C8H9ClN2O
CAS:51867-83-5
Isomeric SMILES:CC(=O)NC1=CC(=C(C=C1)Cl)N
Canonical SMILES:CC(=O)NC1=CC(=C(C=C1)Cl)N
InChI:InChI=1/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):6.17 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:681431
PubChem CID:103996
ChemIDplus:051867835
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|5_acetylamido_2_chloroaniline|

NMR related

MMCD Experimental_NMR: expnmr_00145 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1211818,7,8,91122.9N_AN_AN_A
2C3151214,20,522113.0N_AN_AN_A
3C3141115,17,433130.0N_AN_AN_A
4C3161320,19,644109.5N_AN_AN_A
5C4201715,16,1366137.5N_AN_AN_A
6C4171414,19,1077121.0N_AN_AN_A
7C4191616,17,1288144.5N_AN_AN_A
8C4181521,13,1155169.0N_AN_AN_A
9N12919,1,21010N_AN_AN_AN_A
10N131020,18,31111N_AN_AN_AN_A
11O118181212N_AN_AN_AN_A
12Cl1071799N_AN_AN_AN_A
13H7621N_AN_A2.02N_AN_AN_A
14H8621N_AN_A2.02N_AN_AN_A
15H9621N_AN_A2.02N_AN_AN_A
16H5415N_AN_A6.94N_AN_AN_A
17H4314N_AN_A7.0N_AN_AN_A
18H6516N_AN_A6.78N_AN_AN_A
19H1112N_AN_A5.85N_AN_AN_A
20H2112N_AN_A5.85N_AN_AN_A
21H3213N_AN_A9.995N_AN_AN_A

Mass Spectra related

C12N14 Mass data:184.040340631
C13N14 Mass data:192.067179334
C12N15 Mass data:186.034410418
C13N15 Mass data:194.06124912

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:
Similar Structure:
Comments: