EcoDrugPlus


Synonyms	2c-b-an Dimyril Isoaminile Isoaminile citrate Perocan
Status
Molecule Category	UNKNOWN
ATC	R05DB04
UNII	R4823W2PQL
EPA CompTox	DTXSID5057830

Synonyms

2c-b-an

Dimyril

Isoaminile

Isoaminile citrate

Perocan

Status

Molecule Category

UNKNOWN

ATC

R05DB04

UNII

R4823W2PQL

EPA CompTox

DTXSID5057830


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


InChI Key	WFLSCFISQHLEED-UHFFFAOYSA-N
Smiles	CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C
InChI	InChI=1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3

InChI Key

WFLSCFISQHLEED-UHFFFAOYSA-N

Smiles

CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C

InChI

InChI=1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3

Property Name	Value
Molecular Formula	C16H24N2
Molecular Weight	244.38
AlogP	3.44
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	27.03
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H24N2

Molecular Weight

244.38

AlogP

3.44

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

5.0

Polar Surface Area

27.03

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

18.0

Resources	Reference
ChEBI	134996
ChEMBL	CHEMBL2105002
DrugCentral	1487
FDA SRS	R4823W2PQL
PubChem	6481
SureChEMBL	SCHEMBL1642905

Resources

Reference

ChEBI

ChEMBL

DrugCentral

FDA SRS

PubChem

SureChEMBL


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).

ISOAMINILE

Structure

Physicochemical Descriptors

Cross References