EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6068692

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6068692


InChI Key	OZYOAOYHMMDTNZ-UHFFFAOYSA-N
Smiles	CCC(C)(C)c1ccc(OCCCCN)c(c1)C(C)(C)CC
InChI	InChI=1S/C20H35NO/c1-7-19(3,4)16-11-12-18(22-14-10-9-13-21)17(15-16)20(5,6)8-2/h11-12,15H,7-10,13-14,21H2,1-6H3

InChI Key

OZYOAOYHMMDTNZ-UHFFFAOYSA-N

Smiles

CCC(C)(C)c1ccc(OCCCCN)c(c1)C(C)(C)CC

InChI

InChI=1S/C20H35NO/c1-7-19(3,4)16-11-12-18(22-14-10-9-13-21)17(15-16)20(5,6)8-2/h11-12,15H,7-10,13-14,21H2,1-6H3

Property Name	Value
Molecular Formula	C20H35N1O1
Molecular Weight	305.27
AlogP	5.18
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	35.25
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H35N1O1

Molecular Weight

305.27

AlogP

5.18

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

35.25

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	51959-14-9
NORMAN SUSDAT
PubChem	104033
ChemSpider	93921.0

Resources

Reference

CAS NUMBER

51959-14-9

NORMAN SUSDAT

PubChem

104033

ChemSpider

93921.0

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

1-BUTANAMINE, 4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-

Structure

Physicochemical Descriptors

Cross References