EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AE9E6XW83L
EPA CompTox	DTXSID20194278

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AE9E6XW83L

EPA CompTox

DTXSID20194278


InChI Key	SNZCLMYJDVUZEU-UHFFFAOYSA-N
Smiles	CCC(CC)C(=O)N(C)c1ccccc1
InChI	InChI=1S/C13H19NO/c1-4-11(5-2)13(15)14(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3

InChI Key

SNZCLMYJDVUZEU-UHFFFAOYSA-N

Smiles

CCC(CC)C(=O)N(C)c1ccccc1

InChI

InChI=1S/C13H19NO/c1-4-11(5-2)13(15)14(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C13H19N1O1
Molecular Weight	205.15
AlogP	3.09
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.31
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H19N1O1

Molecular Weight

205.15

AlogP

3.09

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.31

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	41295-23-2
NORMAN SUSDAT
FDA SRS	AE9E6XW83L
PubChem	889579
ChemSpider	777545.0

Resources

Reference

CAS NUMBER

41295-23-2

NORMAN SUSDAT

FDA SRS

AE9E6XW83L

PubChem

889579

ChemSpider

777545.0

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-N-METHYL-N-PHENYLBUTYRAMIDE

Structure

Physicochemical Descriptors

Cross References