EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60239819

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60239819


InChI Key	IHAKWUDOPXWXGU-UHFFFAOYSA-N
Smiles	CC(C)c1cc(Cc2c(N)ccc(Cc3ccc(N)cc3)c2)cc(C(C)C)c1N
InChI	InChI=1S/C26H33N3/c1-16(2)23-14-20(15-24(17(3)4)26(23)29)13-21-12-19(7-10-25(21)28)11-18-5-8-22(27)9-6-18/h5-10,12,14-17H,11,13,27-29H2,1-4H3

InChI Key

IHAKWUDOPXWXGU-UHFFFAOYSA-N

Smiles

CC(C)c1cc(Cc2c(N)ccc(Cc3ccc(N)cc3)c2)cc(C(C)C)c1N

InChI

InChI=1S/C26H33N3/c1-16(2)23-14-20(15-24(17(3)4)26(23)29)13-21-12-19(7-10-25(21)28)11-18-5-8-22(27)9-6-18/h5-10,12,14-17H,11,13,27-29H2,1-4H3

Property Name	Value
Molecular Formula	C26H33N3
Molecular Weight	387.27
AlogP	5.86
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	78.06
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C26H33N3

Molecular Weight

387.27

AlogP

5.86

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

78.06

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	93859-48-4
NORMAN SUSDAT
PubChem	3022747
ChemSpider	21165828.0

Resources

Reference

CAS NUMBER

93859-48-4

NORMAN SUSDAT

PubChem

3022747

ChemSpider

21165828.0

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-3,5-DIISOPROPYLPHENYL)METHYL)-4-((4-AMINOPHENYL)METHYL)ANILINE

Structure

Physicochemical Descriptors

Cross References