EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YJ3D396JXV
EPA CompTox	DTXSID7059301

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YJ3D396JXV

EPA CompTox

DTXSID7059301


InChI Key	JQMRSZJEVQNIPB-UHFFFAOYSA-N
Smiles	C(CNc1ccccc1)CNc1ccccc1
InChI	InChI=1S/C15H18N2/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2

InChI Key

JQMRSZJEVQNIPB-UHFFFAOYSA-N

Smiles

C(CNc1ccccc1)CNc1ccccc1

InChI

InChI=1S/C15H18N2/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2

Property Name	Value
Molecular Formula	C15H18N2
Molecular Weight	226.15
AlogP	3.6
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	24.06
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H18N2

Molecular Weight

226.15

AlogP

3.6

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

24.06

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	104-69-8
NORMAN SUSDAT
FDA SRS	YJ3D396JXV
PubChem	66916
ChemSpider	60278.0

Resources

Reference

CAS NUMBER

104-69-8

NORMAN SUSDAT

FDA SRS

YJ3D396JXV

PubChem

66916

ChemSpider

60278.0

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,N'-DIPHENYL-

Structure

Physicochemical Descriptors

Cross References