EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T3PD478X5J
EPA CompTox	DTXSID50182663

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T3PD478X5J

EPA CompTox

DTXSID50182663


InChI Key	KMLMCHZWMDCYPI-UHFFFAOYSA-N
Smiles	CCN(CCOC(=O)C)c1cc(C)ccc1
InChI	InChI=1S/C13H19NO2/c1-4-14(8-9-16-12(3)15)13-7-5-6-11(2)10-13/h5-7,10H,4,8-9H2,1-3H3

InChI Key

KMLMCHZWMDCYPI-UHFFFAOYSA-N

Smiles

CCN(CCOC(=O)C)c1cc(C)ccc1

InChI

InChI=1S/C13H19NO2/c1-4-14(8-9-16-12(3)15)13-7-5-6-11(2)10-13/h5-7,10H,4,8-9H2,1-3H3

Property Name	Value
Molecular Formula	C13H19N1O2
Molecular Weight	221.14
AlogP	2.38
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	29.54
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H19N1O2

Molecular Weight

221.14

AlogP

2.38

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

29.54

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	28462-19-3
NORMAN SUSDAT
FDA SRS	T3PD478X5J
PubChem	119964
ChemSpider	107101.0

Resources

Reference

CAS NUMBER

28462-19-3

NORMAN SUSDAT

FDA SRS

T3PD478X5J

PubChem

119964

ChemSpider

107101.0

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-(ETHYL(3-METHYLPHENYL)AMINO)ETHYL ACETATE

Structure

Physicochemical Descriptors

Cross References