EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID3029493

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID3029493


InChI Key	IVQUSOHAUZAYDU-UHFFFAOYSA-N
Smiles	N#CCCNCCCOCCCCCCCCC(CC)CC
InChI	InChI=1/C19H38N2O/c1-3-19(4-2)13-9-7-5-6-8-10-17-22-18-12-16-21-15-11-14-20/h19,21H,3-13,15-18H2,1-2H3

InChI Key

IVQUSOHAUZAYDU-UHFFFAOYSA-N

Smiles

N#CCCNCCCOCCCCCCCCC(CC)CC

InChI

InChI=1/C19H38N2O/c1-3-19(4-2)13-9-7-5-6-8-10-17-22-18-12-16-21-15-11-14-20/h19,21H,3-13,15-18H2,1-2H3

Property Name	Value
Molecular Formula	C19H38N2O
Molecular Weight	310.3
AlogP	5.06
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	45.05
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H38N2O

Molecular Weight

310.3

AlogP

5.06

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

45.05

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	68909-32-0
NORMAN SUSDAT
PubChem	48419890
ChemSpider	17215604.0

Resources

Reference

CAS NUMBER

68909-32-0

NORMAN SUSDAT

PubChem

48419890

ChemSpider

17215604.0

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

PROPANENITRILE, 3-[[3-(TRIDECYLOXY)PROPYL]AMINO]-, BRANCHED

Structure

Physicochemical Descriptors

Cross References