EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90867669

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90867669


InChI Key	JSDNIAKHCKUYDD-UHFFFAOYSA-N
Smiles	OC(COC=1C=CC=CC1)CN(CCN=C(C)CC(C)C)CCN=C(C)CC(C)C
InChI	InChI=1/C25H43N3O2/c1-20(2)16-22(5)26-12-14-28(15-13-27-23(6)17-21(3)4)18-24(29)19-30-25-10-8-7-9-11-25/h7-11,20-21,24,29H,12-19H2,1-6H3

InChI Key

JSDNIAKHCKUYDD-UHFFFAOYSA-N

Smiles

OC(COC=1C=CC=CC1)CN(CCN=C(C)CC(C)C)CCN=C(C)CC(C)C

InChI

InChI=1/C25H43N3O2/c1-20(2)16-22(5)26-12-14-28(15-13-27-23(6)17-21(3)4)18-24(29)19-30-25-10-8-7-9-11-25/h7-11,20-21,24,29H,12-19H2,1-6H3

Property Name	Value
Molecular Formula	C25H43N3O2
Molecular Weight	417.34
AlogP	4.74
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	57.42
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C25H43N3O2

Molecular Weight

417.34

AlogP

4.74

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

57.42

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	68541-07-1
NORMAN SUSDAT
PubChem	109460

Resources

Reference

CAS NUMBER

68541-07-1

NORMAN SUSDAT

PubChem

109460

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

1-(BIS(2-(1,3-DIMETHYLBUTYLIDENEAMINO)ETHYL)AMINO)-3-PHENOXYPROPAN-2-OL

Structure

Physicochemical Descriptors

Cross References