EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WU5TG2MW2Q
EPA CompTox	DTXSID5071123

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WU5TG2MW2Q

EPA CompTox

DTXSID5071123


InChI Key	DUBFJCBUAYLDNZ-UHFFFAOYSA-N
Smiles	CCN(CC)CCCn1c(C)nc2c1ccc(Cl)c2
InChI	InChI=1S/C15H22ClN3/c1-4-18(5-2)9-6-10-19-12(3)17-14-11-13(16)7-8-15(14)19/h7-8,11H,4-6,9-10H2,1-3H3

InChI Key

DUBFJCBUAYLDNZ-UHFFFAOYSA-N

Smiles

CCN(CC)CCCn1c(C)nc2c1ccc(Cl)c2

InChI

InChI=1S/C15H22ClN3/c1-4-18(5-2)9-6-10-19-12(3)17-14-11-13(16)7-8-15(14)19/h7-8,11H,4-6,9-10H2,1-3H3

Property Name	Value
Molecular Formula	C15H22Cl1N3
Molecular Weight	279.15
AlogP	3.73
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	21.06
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H22Cl1N3

Molecular Weight

279.15

AlogP

3.73

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

21.06

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	68123-36-4
NORMAN SUSDAT
FDA SRS	WU5TG2MW2Q
PubChem	106653
ChemSpider	73220.0

Resources

Reference

CAS NUMBER

68123-36-4

NORMAN SUSDAT

FDA SRS

WU5TG2MW2Q

PubChem

106653

ChemSpider

73220.0

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

1H-BENZIMIDAZOLE-1-PROPANAMINE, 5-CHLORO-N,N-DIETHYL-2-METHYL-

Structure

Physicochemical Descriptors

Cross References