EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3041245

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3041245


InChI Key	BUTDSIPPSDVHKV-UHFFFAOYNA-N
Smiles	CCCCC(CC)COCCCNCCCN
InChI	InChI=1S/C14H32N2O/c1-3-5-8-14(4-2)13-17-12-7-11-16-10-6-9-15/h14,16H,3-13,15H2,1-2H3/t14-/m1/s1

InChI Key

BUTDSIPPSDVHKV-UHFFFAOYNA-N

Smiles

CCCCC(CC)COCCCNCCCN

InChI

InChI=1S/C14H32N2O/c1-3-5-8-14(4-2)13-17-12-7-11-16-10-6-9-15/h14,16H,3-13,15H2,1-2H3/t14-/m1/s1

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	68877-34-9
NORMAN SUSDAT
ChemSpider	99951.0

Resources

Reference

CAS NUMBER

68877-34-9

NORMAN SUSDAT

ChemSpider

99951.0

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

1,3-PROPANEDIAMINE, N-[3-[(2-ETHYLHEXYL)OXY]PROPYL]-

Structure

Physicochemical Descriptors

Cross References