EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	URK43UVH5N
EPA CompTox	DTXSID7068001

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

URK43UVH5N

EPA CompTox

DTXSID7068001


InChI Key	PFIBWRMTMDDALJ-UHFFFAOYSA-N
Smiles	CCN(CCN(C)C)c1cc(C)ccc1
InChI	InChI=1S/C13H22N2/c1-5-15(10-9-14(3)4)13-8-6-7-12(2)11-13/h6-8,11H,5,9-10H2,1-4H3

InChI Key

PFIBWRMTMDDALJ-UHFFFAOYSA-N

Smiles

CCN(CCN(C)C)c1cc(C)ccc1

InChI

InChI=1S/C13H22N2/c1-5-15(10-9-14(3)4)13-8-6-7-12(2)11-13/h6-8,11H,5,9-10H2,1-4H3

Property Name	Value
Molecular Formula	C13H22N2
Molecular Weight	206.18
AlogP	2.38
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	6.48
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H22N2

Molecular Weight

206.18

AlogP

2.38

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

6.48

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	36790-28-0
NORMAN SUSDAT
FDA SRS	URK43UVH5N
PubChem	169816
ChemSpider	148506.0

Resources

Reference

CAS NUMBER

36790-28-0

NORMAN SUSDAT

FDA SRS

URK43UVH5N

PubChem

169816

ChemSpider

148506.0

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...

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Last update: Monday, 3 November 2025

1,2-ETHANEDIAMINE, N-ETHYL-N',N'-DIMETHYL-N-(3-METHYLPHENYL)-

Structure

Physicochemical Descriptors

Cross References