EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L6SPP9K4WQ
EPA CompTox	DTXSID5020869

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L6SPP9K4WQ

EPA CompTox

DTXSID5020869


InChI Key	JNRLEMMIVRBKJE-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1
InChI	InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3

InChI Key

JNRLEMMIVRBKJE-UHFFFAOYSA-N

Smiles

CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1

InChI

InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3

Property Name	Value
Molecular Formula	C17H22N2
Molecular Weight	254.18
AlogP	3.41
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	6.48
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C17H22N2

Molecular Weight

254.18

AlogP

3.41

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

6.48

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	101-61-1
NORMAN SUSDAT
FDA SRS	L6SPP9K4WQ
PubChem	7567
ChemSpider	21106506.0

Resources

Reference

CAS NUMBER

101-61-1

NORMAN SUSDAT

FDA SRS

L6SPP9K4WQ

PubChem

7567

ChemSpider

21106506.0

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

4,4'-METHYLENEBIS(N,N-DIMETHYLANILINE)

Structure

Physicochemical Descriptors

Cross References