EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZGC5G5PZX2
EPA CompTox	DTXSID70175037

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZGC5G5PZX2

EPA CompTox

DTXSID70175037


InChI Key	VZQZKEYQPBNATK-UHFFFAOYSA-N
Smiles	CN(C)CCCn1ccc2ccccc12
InChI	InChI=1S/C13H18N2/c1-14(2)9-5-10-15-11-8-12-6-3-4-7-13(12)15/h3-4,6-8,11H,5,9-10H2,1-2H3

InChI Key

VZQZKEYQPBNATK-UHFFFAOYSA-N

Smiles

CN(C)CCCn1ccc2ccccc12

InChI

InChI=1S/C13H18N2/c1-14(2)9-5-10-15-11-8-12-6-3-4-7-13(12)15/h3-4,6-8,11H,5,9-10H2,1-2H3

Property Name	Value
Molecular Formula	C13H18N2
Molecular Weight	202.15
AlogP	2.59
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	8.17
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H18N2

Molecular Weight

202.15

AlogP

2.59

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

8.17

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	20892-46-0
NORMAN SUSDAT
FDA SRS	ZGC5G5PZX2
PubChem	88721
ChemSpider	80055.0

Resources

Reference

CAS NUMBER

20892-46-0

NORMAN SUSDAT

FDA SRS

ZGC5G5PZX2

PubChem

88721

ChemSpider

80055.0

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-DIMETHYL-1H-INDOLE-1-PROPYLAMINE

Structure

Physicochemical Descriptors

Cross References