EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CS7W48EKQ7
EPA CompTox	DTXSID10234637

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CS7W48EKQ7

EPA CompTox

DTXSID10234637


InChI Key	DOHNBPOFDTUUKY-UHFFFAOYSA-N
Smiles	CC(C)c1c(N)ccc(Cc2ccc(N)cc2)c1
InChI	InChI=1S/C16H20N2/c1-11(2)15-10-13(5-8-16(15)18)9-12-3-6-14(17)7-4-12/h3-8,10-11H,9,17-18H2,1-2H3

InChI Key

DOHNBPOFDTUUKY-UHFFFAOYSA-N

Smiles

CC(C)c1c(N)ccc(Cc2ccc(N)cc2)c1

InChI

InChI=1S/C16H20N2/c1-11(2)15-10-13(5-8-16(15)18)9-12-3-6-14(17)7-4-12/h3-8,10-11H,9,17-18H2,1-2H3

Property Name	Value
Molecular Formula	C16H20N2
Molecular Weight	240.16
AlogP	3.57
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	52.04
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H20N2

Molecular Weight

240.16

AlogP

3.57

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

52.04

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	85423-00-3
NORMAN SUSDAT
FDA SRS	CS7W48EKQ7
PubChem	3020718
ChemSpider	2287533.0

Resources

Reference

CAS NUMBER

85423-00-3

NORMAN SUSDAT

FDA SRS

CS7W48EKQ7

PubChem

3020718

ChemSpider

2287533.0

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

4-((4-AMINOPHENYL)METHYL)-2-ISOPROPYLANILINE

Structure

Physicochemical Descriptors

Cross References