EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60234763

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60234763


InChI Key	KVHJJDFCSSPRDQ-UHFFFAOYSA-N
Smiles	NCc1ccc(CNCc2ccc(CN)cc2)cc1
InChI	InChI=1S/C16H21N3/c17-9-13-1-5-15(6-2-13)11-19-12-16-7-3-14(10-18)4-8-16/h1-8,19H,9-12,17-18H2

InChI Key

KVHJJDFCSSPRDQ-UHFFFAOYSA-N

Smiles

NCc1ccc(CNCc2ccc(CN)cc2)cc1

InChI

InChI=1S/C16H21N3/c17-9-13-1-5-15(6-2-13)11-19-12-16-7-3-14(10-18)4-8-16/h1-8,19H,9-12,17-18H2

Property Name	Value
Molecular Formula	C16H21N3
Molecular Weight	255.17
AlogP	1.89
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	64.07
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H21N3

Molecular Weight

255.17

AlogP

1.89

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

64.07

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	85567-29-9
NORMAN SUSDAT
PubChem	56842702
ChemSpider	35790003.0

Resources

Reference

CAS NUMBER

85567-29-9

NORMAN SUSDAT

PubChem

56842702

ChemSpider

35790003.0

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-((4-(AMINOMETHYL)PHENYL)METHYL)-P-XYLENE-ALPHA-ALPHA'-DIAMINE

Structure

Physicochemical Descriptors

Cross References