EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00964830

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00964830


InChI Key	SKQMIWWQYUSWFP-UHFFFAOYSA-N
Smiles	N#CC(C=1C=CC=CC1)CCN(C)C
InChI	InChI=1/C12H16N2/c1-14(2)9-8-12(10-13)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3

InChI Key

SKQMIWWQYUSWFP-UHFFFAOYSA-N

Smiles

N#CC(C=1C=CC=CC1)CCN(C)C

InChI

InChI=1/C12H16N2/c1-14(2)9-8-12(10-13)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3

Property Name	Value
Molecular Formula	C12H16N2
Molecular Weight	188.13
AlogP	2.25
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	27.03
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H16N2

Molecular Weight

188.13

AlogP

2.25

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

27.03

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	50599-78-5
NORMAN SUSDAT
PubChem	39739

Resources

Reference

CAS NUMBER

50599-78-5

NORMAN SUSDAT

PubChem

39739

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-(DIMETHYLAMINO)-2-PHENYLBUTYRONITRILE

Structure

Physicochemical Descriptors

Cross References