EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2VU3J8YT5H
EPA CompTox	DTXSID50162021

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2VU3J8YT5H

EPA CompTox

DTXSID50162021


InChI Key	IPDXWXPSCKSIII-UHFFFAOYSA-N
Smiles	CC(C)c1c(N)cc(N)cc1
InChI	InChI=1S/C9H14N2/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6H,10-11H2,1-2H3

InChI Key

IPDXWXPSCKSIII-UHFFFAOYSA-N

Smiles

CC(C)c1c(N)cc(N)cc1

InChI

InChI=1S/C9H14N2/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6H,10-11H2,1-2H3

Property Name	Value
Molecular Formula	C9H14N2
Molecular Weight	150.12
AlogP	1.97
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	52.04
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H14N2

Molecular Weight

150.12

AlogP

1.97

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

52.04

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	14235-45-1
NORMAN SUSDAT
FDA SRS	2VU3J8YT5H
PubChem	84275
ChemSpider	76027.0

Resources

Reference

CAS NUMBER

14235-45-1

NORMAN SUSDAT

FDA SRS

2VU3J8YT5H

PubChem

84275

ChemSpider

76027.0

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-ISOPROPYL-M-PHENYLENEDIAMINE

Structure

Physicochemical Descriptors

Cross References