EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3GR4R5YC2M
EPA CompTox	DTXSID30161734

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3GR4R5YC2M

EPA CompTox

DTXSID30161734


InChI Key	BPLXDKVKYBVOAB-UHFFFAOYSA-N
Smiles	C(N(Cc1ccccc1)Cc1ccncc1)c1ccccc1
InChI	InChI=1S/C20H20N2/c1-3-7-18(8-4-1)15-22(16-19-9-5-2-6-10-19)17-20-11-13-21-14-12-20/h1-14H,15-17H2

InChI Key

BPLXDKVKYBVOAB-UHFFFAOYSA-N

Smiles

C(N(Cc1ccccc1)Cc1ccncc1)c1ccccc1

InChI

InChI=1S/C20H20N2/c1-3-7-18(8-4-1)15-22(16-19-9-5-2-6-10-19)17-20-11-13-21-14-12-20/h1-14H,15-17H2

Property Name	Value
Molecular Formula	C20H20N2
Molecular Weight	288.16
AlogP	4.28
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	16.13
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H20N2

Molecular Weight

288.16

AlogP

4.28

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

16.13

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	14147-07-0
NORMAN SUSDAT
FDA SRS	3GR4R5YC2M
PubChem	84226
ChemSpider	75983.0

Resources

Reference

CAS NUMBER

14147-07-0

NORMAN SUSDAT

FDA SRS

3GR4R5YC2M

PubChem

84226

ChemSpider

75983.0

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

N,N-DIBENZYLPYRIDINE-4-METHYLAMINE

Structure

Physicochemical Descriptors

Cross References