EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70234193

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70234193


InChI Key	HTGMIBQQTLUEKV-UHFFFAOYSA-N
Smiles	COc1ccc(CCN2CCC(N)CC2)cc1
InChI	InChI=1S/C14H22N2O/c1-17-14-4-2-12(3-5-14)6-9-16-10-7-13(15)8-11-16/h2-5,13H,6-11,15H2,1H3

InChI Key

HTGMIBQQTLUEKV-UHFFFAOYSA-N

Smiles

COc1ccc(CCN2CCC(N)CC2)cc1

InChI

InChI=1S/C14H22N2O/c1-17-14-4-2-12(3-5-14)6-9-16-10-7-13(15)8-11-16/h2-5,13H,6-11,15H2,1H3

Property Name	Value
Molecular Formula	C14H22N2O1
Molecular Weight	234.17
AlogP	1.66
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	38.49
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H22N2O1

Molecular Weight

234.17

AlogP

1.66

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

38.49

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	85098-70-0
NORMAN SUSDAT
PubChem	3020332
ChemSpider	2287253.0

Resources

Reference

CAS NUMBER

85098-70-0

NORMAN SUSDAT

PubChem

3020332

ChemSpider

2287253.0

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-(4-METHOXYPHENYL)ETHYL)PIPERIDIN-4-AMINE

Structure

Physicochemical Descriptors

Cross References