EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S7272VWU50
EPA CompTox	DTXSID30209847

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S7272VWU50

EPA CompTox

DTXSID30209847


InChI Key	BOOQTIHIKDDPRW-UHFFFAOYSA-N
Smiles	CCCN(CCC)CCC1=CNC2=CC=CC=C21
InChI	InChI=1S/C16H24N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h5-8,13,17H,3-4,9-12H2,1-2H3

InChI Key

BOOQTIHIKDDPRW-UHFFFAOYSA-N

Smiles

CCCN(CCC)CCC1=CNC2=CC=CC=C21

InChI

InChI=1S/C16H24N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h5-8,13,17H,3-4,9-12H2,1-2H3

Property Name	Value
Molecular Formula	C16H24N2
Molecular Weight	244.19
AlogP	3.83
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	19.03
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H24N2

Molecular Weight

244.19

AlogP

3.83

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

19.03

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	61-52-9
NORMAN SUSDAT
FDA SRS	S7272VWU50
PubChem	6091
ChemSpider	5866.0

Resources

Reference

CAS NUMBER

61-52-9

NORMAN SUSDAT

FDA SRS

S7272VWU50

PubChem

6091

ChemSpider

5866.0

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

DIPROPYLTRYPTAMINE

Structure

Physicochemical Descriptors

Cross References