Standard Compound Records

Database Entry: cq_01573

2D-Structure

3D-Structure

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Basic Information

Name:N-Acetylarylamine
Synonyms:N-Acetylarylamine;103-84-4;ACETANILIDE;AI3-01045;AN;Acetamide, N-phenyl-;Acetamidobenzene;Acetanil;Acetanilid;Acetic acid amide, N-phenyl-;Acetic acid anilide;Acetoanilide;Acetylaminobenzene;Acetylaniline;Aniline, N-acetyl-;Antifebrin;Benzenamine, N-acetyl-;CCRIS 4452;Caswell No. 003E;EINECS 203-150-7;HSDB 2665;N-Acetylaniline;N-Phenylacetamide;NSC 7636;Phenalgene;Phenalgin;USAF EK-3;N-phenylacetamide;N-phenylethanamide;HMDB01250;
Molecular Weight:135.16316
Formula:C8H9NO
CAS:103-84-4
Isomeric SMILES:CC(=O)NC1=CC=CC=C1
Canonical SMILES:CC(=O)NC1=CC=CC=C1
InChI:InChI=1/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
Experimental Water Solubility:6.39 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:4.03 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.16 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.05 [Predicted by ALOGPS]; 1.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02558
PubChem SID:150765
PubChem CID:904
ChemIDplus:000103844
CHEBI:
HMDB:|HMDB01250|
PDB Component ID:
MetaCyc ID:|N-ACETYLARYLAMINE|
UM-BBD ID:|c0657|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00423 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1191317,7,8,91122.9N_AN_A24.0
2C312813,14,222124.5N_AN_A124.4
3C313912,15,333129.0N_AN_A128.9
4C314912,16,443129.0N_AN_A128.9
5C3151013,18,555121.5N_AN_A120.8
6C3161014,18,665121.5N_AN_A120.8
7C4181215,16,1188138.5N_AN_A138.5
8C4171119,11,1077169.0N_AN_A169.6
9N11718,17,199N_AN_AN_AN_A
10O106171010N_AN_AN_AN_A
11H7519N_AN_A2.03N_AN_AN_A
12H8519N_AN_A2.03N_AN_AN_A
13H9519N_AN_A2.03N_AN_AN_A
14H2212N_AN_A7.36N_AN_AN_A
15H3313N_AN_A7.32N_AN_AN_A
16H4314N_AN_A7.32N_AN_AN_A
17H5415N_AN_A7.58N_AN_AN_A
18H6416N_AN_A7.58N_AN_AN_A
19H1111N_AN_A9.995N_AN_AN_A

Mass Spectra related

C12N14 Mass data:135.068413916
C13N14 Mass data:143.095252619
C12N15 Mass data:136.065448809
C13N15 Mass data:144.092287512

Miscellanea

Order_Status:DONE
Organism:hsa; bpse28450; human; meta; mlot381; spne170187
Location:Fridge C UW Box 3 C7
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:|cq_04529|
Comments: