EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5G8S94HD3V
EPA CompTox	DTXSID3025592

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5G8S94HD3V

EPA CompTox

DTXSID3025592


InChI Key	PREOKNMPMCPQQJ-WUKNDPDISA-N
Smiles	CN(C)c1ccc(cc1)N=Nc1c(C)cccc1
InChI	InChI=1S/C15H17N3/c1-12-6-4-5-7-15(12)17-16-13-8-10-14(11-9-13)18(2)3/h4-11H,1-3H3/b17-16+

InChI Key

PREOKNMPMCPQQJ-WUKNDPDISA-N

Smiles

CN(C)c1ccc(cc1)N=Nc1c(C)cccc1

InChI

InChI=1S/C15H17N3/c1-12-6-4-5-7-15(12)17-16-13-8-10-14(11-9-13)18(2)3/h4-11H,1-3H3/b17-16+

Property Name	Value
Molecular Formula	C15H17N3
Molecular Weight	239.14
AlogP	4.48
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	27.96
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H17N3

Molecular Weight

239.14

AlogP

4.48

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

27.96

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	3731-39-3
NORMAN SUSDAT
FDA SRS	5G8S94HD3V
ChemSpider	18382.0

Resources

Reference

CAS NUMBER

3731-39-3

NORMAN SUSDAT

FDA SRS

5G8S94HD3V

ChemSpider

18382.0

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...

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Last update: Monday, 3 November 2025

2'-METHYL-4-DIMETHYLAMINOAZOBENZENE

Structure

Physicochemical Descriptors

Cross References