N-(2-phenethyl)pyrrole

  • GreenMolBD CID : 75
  • Molecular Formula : C12H13N
  • Molecular Weight : 171.243
  • Exact Molecular Mass : 171.105
  • IUPAC Name : 1-(2-phenylethyl)pyrrole
  • InChI : InChI=1S/C12H13N/c1-2-6-12(7-3-1)8-11-13-9-4-5-10-13/h1-7,9-10H,8,11H2
  • InChI Key : KKCMGDGJMRZKJP-UHFFFAOYSA-N
  • Canonical SMILES : C1=CC=C(C=C1)CCN2C=CC=C2
  • Isomeric SMILES : c1ccc(cc1)CCn2cccc2
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.

1.2. Taxonomy Tree

1.3. Alternative Parent

Benzene and substituted derivatives; Heteroaromatic compounds; Azacyclic compounds; Organopnictogen compounds; Organonitrogen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Benzenoid; Substituted pyrrole; Monocyclic benzene moiety; Heteroaromatic compound; Azacycle; Organic nitrogen compound; Organopnictogen compound; Hydrocarbon derivative; Organonitrogen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
2.99717 4.93 0 1 13 3 11 11 5.4783 267.648 198.828 0.639806

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
32.551561 2.58 -4.395 -8.83044 0.03973 4.435

4. Compound Reactivity

DLP nRFG nLMR
5 0 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 0.504054 4662.27 0.0424108 Mild Strong Mild Non-Degradable 0.0051629 3.82678

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes Yes Yes Yes Yes Yes

7. Synonyms

Name
1-phenethyl-1H-pyrrole
1-(2-phenylethyl)-1H-pyrrole
1H-Pyrrole, 1-(2-phenylethyl)-
50691-29-7
ST084108
1-phenethylpyrrole
(2-phenylethyl)pyrrole
N-(2-phenethyl)pyrrole
1-(2-phenylethyl)pyrrole
1-(2-phenylethyl)-pyrrol
AC1LT6M2
SCHEMBL5601152
CTK1G6228
DTXSID80363625
KKCMGDGJMRZKJP-UHFFFAOYSA-N
MolPort-002-481-007
ZINC1422314
STK775751
AKOS001740762
MCULE-9695803348
HE079643
AB01324867-02
A3467/0146997
InChI=1/C12H13N/c1-2-6-12(7-3-1)8-11-13-9-4-5-10-13/h1-7,9-10H,8,11H

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
N-(2-phenethyl)pyrrole
Abelmoschus esculentus (L.) Moench Pod 3

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
256160548ZINCSource URLSource DetailZINC1422314Source Record URL
181900787ChemBridgeSource URLSource Detail8885659Source Record URL
342685406Chem-Space.com DatabaseSource URLSource DetailCSC000179369Source Record URL
90425380MolPortSource URLSource DetailMolPort-002-481-007Source Record URL
313516540ChemhereSource URLSource DetailAchem123242Source Record URL
249543780ChemhereSource URLSource DetailPubchem30249Source Record URL
162543434ChemTikSource URLSource DetailCTK1G6228Source Record URL
110477147ABI ChemSource URLSource DetailAC1LT6M2Source Record URL
366446320AmbinterSource URLSource DetailAmb1067085Source Record URL
106287967AKos Consulting & SolutionsSource URLSource DetailAKOS001740762Source Record URL
124585678TimTecSource URLSource DetailST084108Source Record URL
290129342Aurora Fine Chemicals LLCSource URLSource DetailK01.150.408Source Record URL
328323175ChemDivSource URLSource Detail8015-6997Source Record URL
349086167Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0604313Source Record URL
7937731ChemBlockSource URLSource DetailA3467/0146997Source Record URL
118027158Vitas-M LaboratorySource URLSource DetailSTK775751Source Record URL
3604322541717 CheMall CorporationSource URLSource DetailBG07273542Source Record URL
170288570MculeSource URLSource DetailMCULE-9695803348Source Record URL