EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2DEE3PZ8SY
EPA CompTox	DTXSID10238236

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2DEE3PZ8SY

EPA CompTox

DTXSID10238236


InChI Key	XMHYNCJWBBKQTQ-UHFFFAOYSA-N
Smiles	CC(C)c1cc(Cc2ccc(N)cc2)cc(C(C)C)c1N
InChI	InChI=1S/C19H26N2/c1-12(2)17-10-15(11-18(13(3)4)19(17)21)9-14-5-7-16(20)8-6-14/h5-8,10-13H,9,20-21H2,1-4H3

InChI Key

XMHYNCJWBBKQTQ-UHFFFAOYSA-N

Smiles

CC(C)c1cc(Cc2ccc(N)cc2)cc(C(C)C)c1N

InChI

InChI=1S/C19H26N2/c1-12(2)17-10-15(11-18(13(3)4)19(17)21)9-14-5-7-16(20)8-6-14/h5-8,10-13H,9,20-21H2,1-4H3

Property Name	Value
Molecular Formula	C19H26N2
Molecular Weight	282.21
AlogP	4.69
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	52.04
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H26N2

Molecular Weight

282.21

AlogP

4.69

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

52.04

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	90680-34-5
NORMAN SUSDAT
FDA SRS	2DEE3PZ8SY
PubChem	3021715
ChemSpider	14660347.0

Resources

Reference

CAS NUMBER

90680-34-5

NORMAN SUSDAT

FDA SRS

2DEE3PZ8SY

PubChem

3021715

ChemSpider

14660347.0

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-AMINOPHENYL)METHYL)-2,6-DIISOPROPYLANILINE

Structure

Physicochemical Descriptors

Cross References