EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5Y48085P9Q
EPA CompTox	DTXSID3022615

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5Y48085P9Q

EPA CompTox

DTXSID3022615


InChI Key	NZLBHDRPUJLHCE-UHFFFAOYSA-N
Smiles	CCN(CC)CCCN(C1Cc2ccccc2C1)c1ccccc1
InChI	InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3

InChI Key

NZLBHDRPUJLHCE-UHFFFAOYSA-N

Smiles

CCN(CC)CCCN(C1Cc2ccccc2C1)c1ccccc1

InChI

InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3

Property Name	Value
Molecular Formula	C22H30N2
Molecular Weight	322.24
AlogP	4.39
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	6.48
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H30N2

Molecular Weight

322.24

AlogP

4.39

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

6.48

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	37640-71-4
NORMAN SUSDAT
FDA SRS	5Y48085P9Q
PubChem	2218
ChemSpider	2132.0

Resources

Reference

CAS NUMBER

37640-71-4

NORMAN SUSDAT

FDA SRS

5Y48085P9Q

PubChem

2218

ChemSpider

2132.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

APRINDINE

Structure

Physicochemical Descriptors

Cross References