EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8INS8P1NUK
EPA CompTox	DTXSID50234934

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8INS8P1NUK

EPA CompTox

DTXSID50234934


InChI Key	YCHMEDYYCJZHFH-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(OCCCO)cc1
InChI	InChI=1S/C11H17NO2/c1-12(2)10-4-6-11(7-5-10)14-9-3-8-13/h4-7,13H,3,8-9H2,1-2H3

InChI Key

YCHMEDYYCJZHFH-UHFFFAOYSA-N

Smiles

CN(C)c1ccc(OCCCO)cc1

InChI

InChI=1S/C11H17NO2/c1-12(2)10-4-6-11(7-5-10)14-9-3-8-13/h4-7,13H,3,8-9H2,1-2H3

Property Name	Value
Molecular Formula	C11H17N1O2
Molecular Weight	195.13
AlogP	1.51
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	32.7
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H17N1O2

Molecular Weight

195.13

AlogP

1.51

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

32.7

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	85665-75-4
NORMAN SUSDAT
FDA SRS	8INS8P1NUK
PubChem	3020886
ChemSpider	2287662.0

Resources

Reference

CAS NUMBER

85665-75-4

NORMAN SUSDAT

FDA SRS

8INS8P1NUK

PubChem

3020886

ChemSpider

2287662.0

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

3-(4-(DIMETHYLAMINO)PHENOXY)PROPAN-1-OL

Structure

Physicochemical Descriptors

Cross References