EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZSB2WGJ69E
EPA CompTox	DTXSID70146505

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZSB2WGJ69E

EPA CompTox

DTXSID70146505


InChI Key	LWKSMQXIHQRJJJ-UHFFFAOYSA-N
Smiles	CNCCN(Cc1ccc(OC)cc1)c1ccccn1
InChI	InChI=1S/C16H21N3O/c1-17-11-12-19(16-5-3-4-10-18-16)13-14-6-8-15(20-2)9-7-14/h3-10,17H,11-13H2,1-2H3

InChI Key

LWKSMQXIHQRJJJ-UHFFFAOYSA-N

Smiles

CNCCN(Cc1ccc(OC)cc1)c1ccccn1

InChI

InChI=1S/C16H21N3O/c1-17-11-12-19(16-5-3-4-10-18-16)13-14-6-8-15(20-2)9-7-14/h3-10,17H,11-13H2,1-2H3

Property Name	Value
Molecular Formula	C16H21N3O1
Molecular Weight	271.17
AlogP	2.32
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	37.39
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H21N3O1

Molecular Weight

271.17

AlogP

2.32

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

37.39

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	104499-47-0
NORMAN SUSDAT
FDA SRS	ZSB2WGJ69E
PubChem	153224
ChemSpider	135044.0

Resources

Reference

CAS NUMBER

104499-47-0

NORMAN SUSDAT

FDA SRS

ZSB2WGJ69E

PubChem

153224

ChemSpider

135044.0

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

2-((2-METHYLAMINOETHYL)(P-METHOXYBENZYL)AMINO)PYRIDINE

Structure

Physicochemical Descriptors

Cross References