EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60200746

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60200746


InChI Key	HQYSGCWZWRSPJJ-UHFFFAOYSA-N
Smiles	CC(C)(C)c1cc(C2CCCC2)c(OCCCCN)cc1
InChI	InChI=1S/C19H31NO/c1-19(2,3)16-10-11-18(21-13-7-6-12-20)17(14-16)15-8-4-5-9-15/h10-11,14-15H,4-9,12-13,20H2,1-3H3

InChI Key

HQYSGCWZWRSPJJ-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cc(C2CCCC2)c(OCCCCN)cc1

InChI

InChI=1S/C19H31NO/c1-19(2,3)16-10-11-18(21-13-7-6-12-20)17(14-16)15-8-4-5-9-15/h10-11,14-15H,4-9,12-13,20H2,1-3H3

Property Name	Value
Molecular Formula	C19H31N1O1
Molecular Weight	289.24
AlogP	4.76
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	35.25
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H31N1O1

Molecular Weight

289.24

AlogP

4.76

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

35.25

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	52762-69-3
NORMAN SUSDAT
PubChem	104315
ChemSpider	94175.0

Resources

Reference

CAS NUMBER

52762-69-3

NORMAN SUSDAT

PubChem

104315

ChemSpider

94175.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-(4-(TERT-BUTYL)-2-CYCLOPENTYLPHENOXY)BUTYLAMINE

Structure

Physicochemical Descriptors

Cross References