EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LX9B7MME2X
EPA CompTox	DTXSID40201291

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LX9B7MME2X

EPA CompTox

DTXSID40201291


InChI Key	VTEOTZPEMDQENX-UHFFFAOYSA-N
Smiles	CC1=CC(=CC=C1)CN2CCNCC2
InChI	InChI=1S/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3

InChI Key

VTEOTZPEMDQENX-UHFFFAOYSA-N

Smiles

CC1=CC(=CC=C1)CN2CCNCC2

InChI

InChI=1S/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3

Property Name	Value
Molecular Formula	C12H18N2
Molecular Weight	190.15
AlogP	1.4
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	15.27
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H18N2

Molecular Weight

190.15

AlogP

1.4

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

15.27

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5321-48-2
NORMAN SUSDAT
FDA SRS	LX9B7MME2X
PubChem	79213
ChemSpider	71538.0

Resources

Reference

CAS NUMBER

5321-48-2

NORMAN SUSDAT

FDA SRS

LX9B7MME2X

PubChem

79213

ChemSpider

71538.0

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

PIPERAZINE, 1-(M-METHYLBENZYL)-

Structure

Physicochemical Descriptors

Cross References