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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL158578
Compound Name
ChEMBL Synonyms 2-Phenyl-Propylamine
Max Phase 0
Trade Names
Molecular Formula C9H13N

Additional synonyms for CHEMBL158578 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(CN)c1ccccc1
Standard InChI InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3

Structural Alerts

There are no structural alerts for CHEMBL158578

Alternate Forms of Compound in ChEMBL


Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
135.2 135.1048 1.58 2 26.02 BASE

HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 2 0

ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.92 1.79 -.63 1 10 0.65

Compound Cross References

Wikipedia %CE%92-Methylphenethylamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL158578

eMolecules 485986
IBM Patent System 8FE35715D075B5516E25F7AFE13FFB59
IBM Patents US6429207 US20040034025 EP1486489A2 WO2010077754A1 EP1620409B1 US4956346 US20040019117 EP1115707A1 US6903088 EP0632095A3 WO2004020415A1 WO2008075025A1 US7354940 EP1102750A1 US20060205713 US4152459 EP0781268B1 WO2008079759A1 US4971620 WO2010006196A2 US20040143020 US4226860 WO2003051896A1 EP1506176A1 US20060069286 WO2007030582A2 US20050020659 EP1817309B1 EP1026701A3 EP1937677A1 US7482339 WO2003037847A1 US20060281734 WO2010075973A1 EP1588174A2 US7855292 EP1369221B9 US7323494 EP0150015A2 EP1454958B1 WO2010111626A2 EP1678185A1 US20050171084 US20060178516 WO2003082192A2 US6248765 US6521354 US20100081626 WO2010127329A1 WO2010059658A1 EP0133274A1 WO2004056324A2 US7632854 EP1661572A1 US20030162808 US4482499 US20060020041 EP1189891A1 US20100256357 US7332483 US7060700 US20070100095 EP1448198B1 US20060148904 US20080312403 WO2008118141A2 US20100063047 WO2010077753A1 US7008945 WO2001090056A1 EP1902034A1 US20060079616 EP1513825A2 US7420053 EP2099794A2 US5288726 US7601840 US6362342 US7189756 US4740610 US6528686 WO2003082828A1 EP0589445A1 WO2003051897A1 US7169592 WO2006035967A1 EP0632095A2 WO2003051881A1 EP0973936A1 EP1204643B1 US6984756 EP2170848A1 US20020040146 EP0924193B1 US6861132 WO2002018329A1 EP0962489A2 US20090066911 EP0495544A1 WO2003061576A2
Mcule MCULE-7469159538
MolPort MolPort-001-769-810
Nikkaji J53.744F J76.815D
NMRShiftDB 20208484
PubChem 11398
PubChem: Thomson Pharma 16569219

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