EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60951483

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60951483


InChI Key	RUAJRKRPPGDWBK-UHFFFAOYSA-N
Smiles	NCCC=1C=2C=CC=CC2N(C=3C=CC=CC3)C1C=4C=CC=CC4
InChI	InChI=1/C22H20N2/c23-16-15-20-19-13-7-8-14-21(19)24(18-11-5-2-6-12-18)22(20)17-9-3-1-4-10-17/h1-14H,15-16,23H2

InChI Key

RUAJRKRPPGDWBK-UHFFFAOYSA-N

Smiles

NCCC=1C=2C=CC=CC2N(C=3C=CC=CC3)C1C=4C=CC=CC4

InChI

InChI=1/C22H20N2/c23-16-15-20-19-13-7-8-14-21(19)24(18-11-5-2-6-12-18)22(20)17-9-3-1-4-10-17/h1-14H,15-16,23H2

Property Name	Value
Molecular Formula	C22H20N2
Molecular Weight	312.16
AlogP	4.8
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	30.95
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H20N2

Molecular Weight

312.16

AlogP

4.8

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

30.95

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	28856-24-8
NORMAN SUSDAT
PubChem	120067

Resources

Reference

CAS NUMBER

28856-24-8

NORMAN SUSDAT

PubChem

120067

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,2-DIPHENYL-1H-INDOLE-3-ETHYLAMINE

Structure

Physicochemical Descriptors

Cross References