EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FD7XA8E2QK
EPA CompTox	DTXSID8069513

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FD7XA8E2QK

EPA CompTox

DTXSID8069513


InChI Key	KMGZOJSHGRNXOC-UHFFFAOYSA-N
Smiles	CCCCN(CCC#N)c1ccccc1
InChI	InChI=1S/C13H18N2/c1-2-3-11-15(12-7-10-14)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,11-12H2,1H3

InChI Key

KMGZOJSHGRNXOC-UHFFFAOYSA-N

Smiles

CCCCN(CCC#N)c1ccccc1

InChI

InChI=1S/C13H18N2/c1-2-3-11-15(12-7-10-14)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,11-12H2,1H3

Property Name	Value
Molecular Formula	C13H18N2
Molecular Weight	202.15
AlogP	3.21
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	27.03
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H18N2

Molecular Weight

202.15

AlogP

3.21

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

27.03

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	61852-40-2
NORMAN SUSDAT
FDA SRS	FD7XA8E2QK
PubChem	112757
ChemSpider	101062.0

Resources

Reference

CAS NUMBER

61852-40-2

NORMAN SUSDAT

FDA SRS

FD7XA8E2QK

PubChem

112757

ChemSpider

101062.0

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...

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Last update: Monday, 3 November 2025

PROPANENITRILE, 3-(BUTYLPHENYLAMINO)-

Structure

Physicochemical Descriptors

Cross References