EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0067391

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0067391


InChI Key	NRVOGWCXEOJNFS-UHFFFAOYSA-N
Smiles	NC1CCC(Cc2ccc(N)cc2)CC1
InChI	InChI=1S/C13H20N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-2,5-6,11,13H,3-4,7-9,14-15H2/t11-,13-

InChI Key

NRVOGWCXEOJNFS-UHFFFAOYSA-N

Smiles

NC1CCC(Cc2ccc(N)cc2)CC1

InChI

InChI=1S/C13H20N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-2,5-6,11,13H,3-4,7-9,14-15H2/t11-,13-

Property Name	Value
Molecular Formula	C13H20N2
Molecular Weight	204.16
AlogP	2.33
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	52.04
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H20N2

Molecular Weight

204.16

AlogP

2.33

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

52.04

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	28480-77-5
NORMAN SUSDAT
PubChem	119969
ChemSpider	107106.0

Resources

Reference

CAS NUMBER

28480-77-5

NORMAN SUSDAT

PubChem

119969

ChemSpider

107106.0

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

BENZENAMINE, 4-[(4-AMINOCYCLOHEXYL)METHYL]-

Structure

Physicochemical Descriptors

Cross References