EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10203808

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10203808


InChI Key	QGUBGDBSEFJAQN-UHFFFAOYSA-N
Smiles	N#CCCN(CCCc1ccccc1)c1ccccc1
InChI	InChI=1S/C18H20N2/c19-14-8-16-20(18-12-5-2-6-13-18)15-7-11-17-9-3-1-4-10-17/h1-6,9-10,12-13H,7-8,11,15-16H2

InChI Key

QGUBGDBSEFJAQN-UHFFFAOYSA-N

Smiles

N#CCCN(CCCc1ccccc1)c1ccccc1

InChI

InChI=1S/C18H20N2/c19-14-8-16-20(18-12-5-2-6-13-18)15-7-11-17-9-3-1-4-10-17/h1-6,9-10,12-13H,7-8,11,15-16H2

Property Name	Value
Molecular Formula	C18H20N2
Molecular Weight	264.16
AlogP	4.04
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	27.03
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H20N2

Molecular Weight

264.16

AlogP

4.04

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

27.03

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	55296-92-9
NORMAN SUSDAT
PubChem	3016951
ChemSpider	2284795.0

Resources

Reference

CAS NUMBER

55296-92-9

NORMAN SUSDAT

PubChem

3016951

ChemSpider

2284795.0

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-(PHENYL(3-PHENYLPROPYL)AMINO)PROPIONONITRILE

Structure

Physicochemical Descriptors

Cross References