EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CPS5F8ECV6
EPA CompTox	DTXSID80239816

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CPS5F8ECV6

EPA CompTox

DTXSID80239816


InChI Key	WJJZURJLCWMGEO-UHFFFAOYSA-N
Smiles	CC(C)c1c(N)ccc(Cc2c(N)ccc(Cc3ccc(N)cc3)c2)c1
InChI	InChI=1S/C23H27N3/c1-15(2)21-14-18(6-10-23(21)26)13-19-12-17(5-9-22(19)25)11-16-3-7-20(24)8-4-16/h3-10,12,14-15H,11,13,24-26H2,1-2H3

InChI Key

WJJZURJLCWMGEO-UHFFFAOYSA-N

Smiles

CC(C)c1c(N)ccc(Cc2c(N)ccc(Cc3ccc(N)cc3)c2)c1

InChI

InChI=1S/C23H27N3/c1-15(2)21-14-18(6-10-23(21)26)13-19-12-17(5-9-22(19)25)11-16-3-7-20(24)8-4-16/h3-10,12,14-15H,11,13,24-26H2,1-2H3

Property Name	Value
Molecular Formula	C23H27N3
Molecular Weight	345.22
AlogP	4.74
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	78.06
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C23H27N3

Molecular Weight

345.22

AlogP

4.74

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

78.06

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	93859-45-1
NORMAN SUSDAT
FDA SRS	CPS5F8ECV6
PubChem	3022744
ChemSpider	2289165.0

Resources

Reference

CAS NUMBER

93859-45-1

NORMAN SUSDAT

FDA SRS

CPS5F8ECV6

PubChem

3022744

ChemSpider

2289165.0

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-((4-AMINO-3-ISOPROPYLPHENYL)METHYL)-4-((4-AMINOPHENYL)METHYL)ANILINE

Structure

Physicochemical Descriptors

Cross References