EcoDrugPlus


Synonyms	Benzfetamine
Status
Molecule Category	Free-form
UNII	0M3S43XK27
EPA CompTox	DTXSID4022656

Synonyms

Benzfetamine

Status

Molecule Category

Free-form

UNII

0M3S43XK27

EPA CompTox

DTXSID4022656


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	YXKTVDFXDRQTKV-HNNXBMFYSA-N
Smiles	C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1
InChI	InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1

InChI Key

YXKTVDFXDRQTKV-HNNXBMFYSA-N

Smiles

C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1

InChI

InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1

Property Name	Value
Molecular Formula	C17H21N
Molecular Weight	239.36
AlogP	3.75
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	3.24
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C17H21N

Molecular Weight

239.36

AlogP

3.75

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

5.0

Polar Surface Area

3.24

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

18.0

Resources	Reference
ChEBI	3044
ChEMBL	CHEMBL3545985
DrugBank	DB00865
DrugCentral	329
FDA SRS	0M3S43XK27
Human Metabolome Database	HMDB0015003
PubChem	5311017
SureChEMBL	SCHEMBL49120
ZINC	ZINC000000968305

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

PubChem

SureChEMBL

ZINC


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

BENZPHETAMINE

Structure

Physicochemical Descriptors

Cross References