EcoDrugPlus


Synonyms	N-Benzylbenzenamine
Molecule Category	Free-form
UNII	R1FVH9A316
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

N-Benzylbenzenamine

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	GTWJETSWSUWSEJ-UHFFFAOYSA-N
Smiles	C(Nc1ccccc1)c2ccccc2
InChI	InChI=1S/C13H13N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10,14H,11H2

InChI Key

GTWJETSWSUWSEJ-UHFFFAOYSA-N

Smiles

C(Nc1ccccc1)c2ccccc2

InChI

InChI=1S/C13H13N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10,14H,11H2

Property Name	Value
Molecular Formula	C13H13N
Molecular Weight	183.25
AlogP	3.22
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	12.03
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H13N

Molecular Weight

183.25

AlogP

3.22

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

12.03

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

14.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	13010	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

13010

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Electrophorus electricus	-	13010	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Electrophorus electricus

13010

Resources	Reference
ChEMBL	CHEMBL237223
FDA SRS	R1FVH9A316
PubChem	66028
SureChEMBL	SCHEMBL7840
ZINC	ZINC01297790

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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

N-BENZYLANILINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References