EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60389803

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60389803


InChI Key	VMZCBGQDEWCDBV-UHFFFAOYSA-N
Smiles	CNCCCc1nc2ccccc2[nH]1
InChI	InChI=1S/C11H15N3/c1-12-8-4-7-11-13-9-5-2-3-6-10(9)14-11/h2-3,5-6,12H,4,7-8H2,1H3,(H,13,14)

InChI Key

VMZCBGQDEWCDBV-UHFFFAOYSA-N

Smiles

CNCCCc1nc2ccccc2[nH]1

InChI

InChI=1S/C11H15N3/c1-12-8-4-7-11-13-9-5-2-3-6-10(9)14-11/h2-3,5-6,12H,4,7-8H2,1H3,(H,13,14)

Property Name	Value
Molecular Formula	C11H15N3
Molecular Weight	189.13
AlogP	1.71
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	40.71
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H15N3

Molecular Weight

189.13

AlogP

1.71

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

40.71

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	64137-52-6
NORMAN SUSDAT
PubChem	3145400
ChemSpider	2397671.0

Resources

Reference

CAS NUMBER

64137-52-6

NORMAN SUSDAT

PubChem

3145400

ChemSpider

2397671.0

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, 23^rd March 2026

[3-(1H-BENZOIMIDAZOL-2-YL)-PROPYL]-METHYL-AMINE

Structure

Physicochemical Descriptors

Cross References