EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GMK684AEG8
EPA CompTox	DTXSID20191808

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GMK684AEG8

EPA CompTox

DTXSID20191808


InChI Key	BOIHMOWQNFKVCP-UHFFFAOYSA-N
Smiles	Cc1c(CNCCCN)cccc1
InChI	InChI=1S/C11H18N2/c1-10-5-2-3-6-11(10)9-13-8-4-7-12/h2-3,5-6,13H,4,7-9,12H2,1H3

InChI Key

BOIHMOWQNFKVCP-UHFFFAOYSA-N

Smiles

Cc1c(CNCCCN)cccc1

InChI

InChI=1S/C11H18N2/c1-10-5-2-3-6-11(10)9-13-8-4-7-12/h2-3,5-6,13H,4,7-9,12H2,1H3

Property Name	Value
Molecular Formula	C11H18N2
Molecular Weight	178.15
AlogP	1.43
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	38.05
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H18N2

Molecular Weight

178.15

AlogP

1.43

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

38.05

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	38486-29-2
NORMAN SUSDAT
FDA SRS	GMK684AEG8
PubChem	3015983
ChemSpider	2284013.0

Resources

Reference

CAS NUMBER

38486-29-2

NORMAN SUSDAT

FDA SRS

GMK684AEG8

PubChem

3015983

ChemSpider

2284013.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

N-((O-TOLYL)METHYL)PROPANE-1,3-DIAMINE

Structure

Physicochemical Descriptors

Cross References