EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3UYA8EP1EV
EPA CompTox	DTXSID20235216

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3UYA8EP1EV

EPA CompTox

DTXSID20235216


InChI Key	SZFJCDGNNBDKBT-UHFFFAOYSA-N
Smiles	CN(C1CCCCC1)c1ccc(N)cc1Cl
InChI	InChI=1S/C13H19ClN2/c1-16(11-5-3-2-4-6-11)13-8-7-10(15)9-12(13)14/h7-9,11H,2-6,15H2,1H3

InChI Key

SZFJCDGNNBDKBT-UHFFFAOYSA-N

Smiles

CN(C1CCCCC1)c1ccc(N)cc1Cl

InChI

InChI=1S/C13H19ClN2/c1-16(11-5-3-2-4-6-11)13-8-7-10(15)9-12(13)14/h7-9,11H,2-6,15H2,1H3

Property Name	Value
Molecular Formula	C13H19Cl1N2
Molecular Weight	238.12
AlogP	3.69
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	29.26
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H19Cl1N2

Molecular Weight

238.12

AlogP

3.69

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

29.26

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	85896-15-7
NORMAN SUSDAT
FDA SRS	3UYA8EP1EV
PubChem	3021034
ChemSpider	2287764.0

Resources

Reference

CAS NUMBER

85896-15-7

NORMAN SUSDAT

FDA SRS

3UYA8EP1EV

PubChem

3021034

ChemSpider

2287764.0

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

3-CHLORO-4-(N-CYCLOHEXYL-N-METHYLAMINO)ANILINE

Structure

Physicochemical Descriptors

Cross References