EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	89V54RE4MG
EPA CompTox	DTXSID20202423

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

89V54RE4MG

EPA CompTox

DTXSID20202423


InChI Key	UQMCPHGYLMSEPN-UHFFFAOYSA-N
Smiles	Cl.CN(CCC(=O)c1ccccc1)Cc1ccccc1
InChI	InChI=1S/C17H19NO/c1-18(14-15-8-4-2-5-9-15)13-12-17(19)16-10-6-3-7-11-16/h2-11H,12-14H2,1H3

InChI Key

UQMCPHGYLMSEPN-UHFFFAOYSA-N

Smiles

Cl.CN(CCC(=O)c1ccccc1)Cc1ccccc1

InChI

InChI=1S/C17H19NO/c1-18(14-15-8-4-2-5-9-15)13-12-17(19)16-10-6-3-7-11-16/h2-11H,12-14H2,1H3

Property Name	Value
Molecular Formula	C17H19N1O1
Molecular Weight	253.15
AlogP	3.39
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	20.31
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C17H19N1O1

Molecular Weight

253.15

AlogP

3.39

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

20.31

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	5409-62-1
NORMAN SUSDAT
FDA SRS	89V54RE4MG
PubChem	51058721
ChemSpider	71741.0

Resources

Reference

CAS NUMBER

5409-62-1

NORMAN SUSDAT

FDA SRS

89V54RE4MG

PubChem

51058721

ChemSpider

71741.0

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

PROPIOPHENONE, 3-(BENZYLMETHYLAMINO)-, HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References