EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7BQ5WKY483
EPA CompTox	DTXSID90232590

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7BQ5WKY483

EPA CompTox

DTXSID90232590


InChI Key	FRPNIZFUGKDSSS-UHFFFAOYSA-N
Smiles	Nc1c(NC2CCNCC2)cccc1
InChI	InChI=1S/C11H17N3/c12-10-3-1-2-4-11(10)14-9-5-7-13-8-6-9/h1-4,9,13-14H,5-8,12H2

InChI Key

FRPNIZFUGKDSSS-UHFFFAOYSA-N

Smiles

Nc1c(NC2CCNCC2)cccc1

InChI

InChI=1S/C11H17N3/c12-10-3-1-2-4-11(10)14-9-5-7-13-8-6-9/h1-4,9,13-14H,5-8,12H2

Property Name	Value
Molecular Formula	C11H17N3
Molecular Weight	191.14
AlogP	1.43
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	50.08
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H17N3

Molecular Weight

191.14

AlogP

1.43

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

50.08

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	83732-53-0
NORMAN SUSDAT
FDA SRS	7BQ5WKY483
PubChem	3019237
ChemSpider	2286529.0

Resources

Reference

CAS NUMBER

83732-53-0

NORMAN SUSDAT

FDA SRS

7BQ5WKY483

PubChem

3019237

ChemSpider

2286529.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

N-PIPERIDIN-4-YLBENZENE-1,2-DIAMINE

Structure

Physicochemical Descriptors

Cross References