EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SCW2HD5E4J
EPA CompTox	DTXSID10182462

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SCW2HD5E4J

EPA CompTox

DTXSID10182462


InChI Key	HVKRBGJBJXDAGA-UHFFFAOYSA-N
Smiles	CC(C)Nc1c(ccc(C)c1)C#N
InChI	InChI=1S/C11H14N2/c1-8(2)13-11-6-9(3)4-5-10(11)7-12/h4-6,8,13H,1-3H3

InChI Key

HVKRBGJBJXDAGA-UHFFFAOYSA-N

Smiles

CC(C)Nc1c(ccc(C)c1)C#N

InChI

InChI=1S/C11H14N2/c1-8(2)13-11-6-9(3)4-5-10(11)7-12/h4-6,8,13H,1-3H3

Property Name	Value
Molecular Formula	C11H14N2
Molecular Weight	174.12
AlogP	2.69
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	35.82
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H14N2

Molecular Weight

174.12

AlogP

2.69

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

35.82

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	28195-00-8
NORMAN SUSDAT
FDA SRS	SCW2HD5E4J
PubChem	119887
ChemSpider	107043.0

Resources

Reference

CAS NUMBER

28195-00-8

NORMAN SUSDAT

FDA SRS

SCW2HD5E4J

PubChem

119887

ChemSpider

107043.0

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

2-ISOPROPYLAMINO-4-METHYLBENZONITRILE

Structure

Physicochemical Descriptors

Cross References