EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4072526

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4072526


InChI Key	LMVFSACRPDMFSQ-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCOCCCNCCCN
InChI	InChI=1S/C16H36N2O/c1-16(2)10-6-4-3-5-7-14-19-15-9-13-18-12-8-11-17/h16,18H,3-15,17H2,1-2H3

InChI Key

LMVFSACRPDMFSQ-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCOCCCNCCCN

InChI

InChI=1S/C16H36N2O/c1-16(2)10-6-4-3-5-7-14-19-15-9-13-18-12-8-11-17/h16,18H,3-15,17H2,1-2H3

Property Name	Value
Molecular Formula	C16H36N2O1
Molecular Weight	272.28
AlogP	3.33
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	15.0
Polar Surface Area	47.28
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H36N2O1

Molecular Weight

272.28

AlogP

3.33

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

15.0

Polar Surface Area

47.28

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	72162-46-0
NORMAN SUSDAT
PubChem	174951
ChemSpider	152548.0

Resources

Reference

CAS NUMBER

72162-46-0

NORMAN SUSDAT

PubChem

174951

ChemSpider

152548.0

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-(ISODECYLOXY)PROPYL]-

Structure

Physicochemical Descriptors

Cross References