EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TT4LE65LN8
EPA CompTox	DTXSID6061862

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TT4LE65LN8

EPA CompTox

DTXSID6061862


InChI Key	QUMIGAREEPSVLG-UHFFFAOYSA-N
Smiles	CCN(CC)CCNc1ccccc1
InChI	InChI=1S/C12H20N2/c1-3-14(4-2)11-10-13-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3

InChI Key

QUMIGAREEPSVLG-UHFFFAOYSA-N

Smiles

CCN(CC)CCNc1ccccc1

InChI

InChI=1S/C12H20N2/c1-3-14(4-2)11-10-13-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3

Property Name	Value
Molecular Formula	C12H20N2
Molecular Weight	192.16
AlogP	2.44
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	15.27
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H20N2

Molecular Weight

192.16

AlogP

2.44

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

15.27

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1665-59-4
NORMAN SUSDAT
FDA SRS	TT4LE65LN8
PubChem	74271
ChemSpider	66877.0

Resources

Reference

CAS NUMBER

1665-59-4

NORMAN SUSDAT

FDA SRS

TT4LE65LN8

PubChem

74271

ChemSpider

66877.0

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

1,2-ETHANEDIAMINE, N,N-DIETHYL-N'-PHENYL-

Structure

Physicochemical Descriptors

Cross References