EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID701177750

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID701177750


InChI Key	HVKCEFHNSNZIHO-YBEGLDIGSA-N
Smiles	CNCCC=C1c2ccccc2COc2ccccc12
InChI	InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-

InChI Key

HVKCEFHNSNZIHO-YBEGLDIGSA-N

Smiles

CNCCC=C1c2ccccc2COc2ccccc12

InChI

InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-

Property Name	Value
Molecular Formula	C18H19N1O1
Molecular Weight	265.15
AlogP	3.62
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	21.26
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H19N1O1

Molecular Weight

265.15

AlogP

3.62

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

21.26

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	58534-46-6
NORMAN SUSDAT
PubChem	5353833
ChemSpider	4510230.0

Resources

Reference

CAS NUMBER

58534-46-6

NORMAN SUSDAT

PubChem

5353833

ChemSpider

4510230.0

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...

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

Last update: Monday, 3 November 2025

(3Z)-3-DIBENZ[B,E]OXEPIN-11(6H)-YLIDENE-N-METHYL-1-PROPANAMINE

Structure

Physicochemical Descriptors

Cross References