EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZM6WR46K4C
EPA CompTox	DTXSID40199583

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZM6WR46K4C

EPA CompTox

DTXSID40199583


InChI Key	NPAUMJDWBXKMMQ-UHFFFAOYSA-N
Smiles	CCCCCCCCNCCN(CCN)CCCCCCCC
InChI	InChI=1S/C20H45N3/c1-3-5-7-9-11-13-16-22-17-20-23(19-15-21)18-14-12-10-8-6-4-2/h22H,3-21H2,1-2H3

InChI Key

NPAUMJDWBXKMMQ-UHFFFAOYSA-N

Smiles

CCCCCCCCNCCN(CCN)CCCCCCCC

InChI

InChI=1S/C20H45N3/c1-3-5-7-9-11-13-16-22-17-20-23(19-15-21)18-14-12-10-8-6-4-2/h22H,3-21H2,1-2H3

Property Name	Value
Molecular Formula	C20H45N3
Molecular Weight	327.36
AlogP	4.56
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	41.29
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H45N3

Molecular Weight

327.36

AlogP

4.56

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

41.29

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	51637-95-7
NORMAN SUSDAT
FDA SRS	ZM6WR46K4C
PubChem	103923
ChemSpider	93826.0

Resources

Reference

CAS NUMBER

51637-95-7

NORMAN SUSDAT

FDA SRS

ZM6WR46K4C

PubChem

103923

ChemSpider

93826.0

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

N-(2-AMINOETHYL)-N,N'-DIOCTYLETHYLENEDIAMINE

Structure

Physicochemical Descriptors

Cross References