EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	45X4TW4GP8
EPA CompTox	DTXSID10173870

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

45X4TW4GP8

EPA CompTox

DTXSID10173870


InChI Key	OBHPRQNPNGQGCK-UHFFFAOYSA-N
Smiles	CN(C)CCOc1ccc(CN)cc1
InChI	InChI=1S/C11H18N2O/c1-13(2)7-8-14-11-5-3-10(9-12)4-6-11/h3-6H,7-9,12H2,1-2H3

InChI Key

OBHPRQNPNGQGCK-UHFFFAOYSA-N

Smiles

CN(C)CCOc1ccc(CN)cc1

InChI

InChI=1S/C11H18N2O/c1-13(2)7-8-14-11-5-3-10(9-12)4-6-11/h3-6H,7-9,12H2,1-2H3

Property Name	Value
Molecular Formula	C11H18N2O1
Molecular Weight	194.14
AlogP	1.09
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	38.49
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H18N2O1

Molecular Weight

194.14

AlogP

1.09

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

38.49

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	20059-73-8
NORMAN SUSDAT
FDA SRS	45X4TW4GP8
PubChem	88349
ChemSpider	79704.0

Resources

Reference

CAS NUMBER

20059-73-8

NORMAN SUSDAT

FDA SRS

45X4TW4GP8

PubChem

88349

ChemSpider

79704.0

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

P-(2-(DIMETHYLAMINO)ETHOXY)BENZYLAMINE

Structure

Physicochemical Descriptors

Cross References