EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8067288

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8067288


InChI Key	HEVQBLROGBPURW-UHFFFAOYSA-N
Smiles	CC(C)CCCCCOCCCNCCCN
InChI	InChI=1S/C14H32N2O/c1-14(2)8-4-3-5-12-17-13-7-11-16-10-6-9-15/h14,16H,3-13,15H2,1-2H3

InChI Key

HEVQBLROGBPURW-UHFFFAOYSA-N

Smiles

CC(C)CCCCCOCCCNCCCN

InChI

InChI=1S/C14H32N2O/c1-14(2)8-4-3-5-12-17-13-7-11-16-10-6-9-15/h14,16H,3-13,15H2,1-2H3

Property Name	Value
Molecular Formula	C14H32N2O1
Molecular Weight	244.25
AlogP	2.55
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	47.28
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H32N2O1

Molecular Weight

244.25

AlogP

2.55

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

47.28

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	27215-25-4
NORMAN SUSDAT
PubChem	117951
ChemSpider	105398.0

Resources

Reference

CAS NUMBER

27215-25-4

NORMAN SUSDAT

PubChem

117951

ChemSpider

105398.0

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

1,3-PROPANEDIAMINE, N-[3-(ISOOCTYLOXY)PROPYL]-

Structure

Physicochemical Descriptors

Cross References