EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40239812

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40239812


InChI Key	DHBSKKSIHAPCJU-UHFFFAOYSA-N
Smiles	CCc1cc(Cc2cc(Cc3ccc(N)cc3)c(N)cc2)cc(CC)c1N
InChI	InChI=1S/C24H29N3/c1-3-19-14-18(15-20(4-2)24(19)27)11-17-7-10-23(26)21(13-17)12-16-5-8-22(25)9-6-16/h5-10,13-15H,3-4,11-12,25-27H2,1-2H3

InChI Key

DHBSKKSIHAPCJU-UHFFFAOYSA-N

Smiles

CCc1cc(Cc2cc(Cc3ccc(N)cc3)c(N)cc2)cc(CC)c1N

InChI

InChI=1S/C24H29N3/c1-3-19-14-18(15-20(4-2)24(19)27)11-17-7-10-23(26)21(13-17)12-16-5-8-22(25)9-6-16/h5-10,13-15H,3-4,11-12,25-27H2,1-2H3

Property Name	Value
Molecular Formula	C24H29N3
Molecular Weight	359.24
AlogP	4.74
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	78.06
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H29N3

Molecular Weight

359.24

AlogP

4.74

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

78.06

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	93859-39-3
NORMAN SUSDAT
PubChem	3022738
ChemSpider	2289161.0

Resources

Reference

CAS NUMBER

93859-39-3

NORMAN SUSDAT

PubChem

3022738

ChemSpider

2289161.0

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-AMINO-3,5-DIETHYLPHENYL)METHYL)-2-((4-AMINOPHENYL)METHYL)ANILINE

Structure

Physicochemical Descriptors

Cross References