EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J4R6LFQ2GS
EPA CompTox	DTXSID4068872

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J4R6LFQ2GS

EPA CompTox

DTXSID4068872


InChI Key	SIZAEFGOHCBUPV-UHFFFAOYSA-N
Smiles	CC(C)Nc1ccc2ccccc2c1
InChI	InChI=1S/C13H15N/c1-10(2)14-13-8-7-11-5-3-4-6-12(11)9-13/h3-10,14H,1-2H3

InChI Key

SIZAEFGOHCBUPV-UHFFFAOYSA-N

Smiles

CC(C)Nc1ccc2ccccc2c1

InChI

InChI=1S/C13H15N/c1-10(2)14-13-8-7-11-5-3-4-6-12(11)9-13/h3-10,14H,1-2H3

Property Name	Value
Molecular Formula	C13H15N1
Molecular Weight	185.12
AlogP	3.66
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.03
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H15N1

Molecular Weight

185.12

AlogP

3.66

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

12.03

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	53622-39-2
NORMAN SUSDAT
FDA SRS	J4R6LFQ2GS
PubChem	104552
ChemSpider	94388.0

Resources

Reference

CAS NUMBER

53622-39-2

NORMAN SUSDAT

FDA SRS

J4R6LFQ2GS

PubChem

104552

ChemSpider

94388.0

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

2-NAPHTHALENAMINE, N-(1-METHYLETHYL)-

Structure

Physicochemical Descriptors

Cross References