EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80234402

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80234402


InChI Key	LWEXYTVNVZEEEJ-UHFFFAOYSA-N
Smiles	CCC(C)(C)c1cc(c(CCCCN)cc1)C(C)(C)CC
InChI	InChI=1S/C20H35N/c1-7-19(3,4)17-13-12-16(11-9-10-14-21)18(15-17)20(5,6)8-2/h12-13,15H,7-11,14,21H2,1-6H3

InChI Key

LWEXYTVNVZEEEJ-UHFFFAOYSA-N

Smiles

CCC(C)(C)c1cc(c(CCCCN)cc1)C(C)(C)CC

InChI

InChI=1S/C20H35N/c1-7-19(3,4)17-13-12-16(11-9-10-14-21)18(15-17)20(5,6)8-2/h12-13,15H,7-11,14,21H2,1-6H3

Property Name	Value
Molecular Formula	C20H35N1
Molecular Weight	289.28
AlogP	5.34
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	26.02
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H35N1

Molecular Weight

289.28

AlogP

5.34

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

26.02

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	85204-25-7
NORMAN SUSDAT
PubChem	44145896
ChemSpider	34996835.0

Resources

Reference

CAS NUMBER

85204-25-7

NORMAN SUSDAT

PubChem

44145896

ChemSpider

34996835.0

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-BIS(1,1-DIMETHYLPROPYL)BENZENEBUTYLAMINE

Structure

Physicochemical Descriptors

Cross References