EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	29O61HFF4L

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

29O61HFF4L


InChI Key	JCBQCKFFSPGEDY-UHFFFAOYSA-N
Smiles	C1CN2CCC1C(C2)N1c2ccccc2CCc2ccccc12
InChI	InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2

InChI Key

JCBQCKFFSPGEDY-UHFFFAOYSA-N

Smiles

C1CN2CCC1C(C2)N1c2ccccc2CCc2ccccc12

InChI

InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2

Property Name	Value
Molecular Formula	C21H24N2
Molecular Weight	304.19
AlogP	4.02
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	6.48
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H24N2

Molecular Weight

304.19

AlogP

4.02

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

6.48

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	31721-17-2
NORMAN SUSDAT
FDA SRS	29O61HFF4L
PubChem	93154
ChemSpider	84098.0

Resources

Reference

CAS NUMBER

31721-17-2

NORMAN SUSDAT

FDA SRS

29O61HFF4L

PubChem

93154

ChemSpider

84098.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

QUINUPRAMINE

Structure

Physicochemical Descriptors

Cross References