EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30240270

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30240270


InChI Key	ZCUNPZLHSGUNOI-UHFFFAOYSA-N
Smiles	COc1cc(c(OC)cc1N)c1ccccc1
InChI	InChI=1S/C14H15NO2/c1-16-13-9-12(15)14(17-2)8-11(13)10-6-4-3-5-7-10/h3-9H,15H2,1-2H3

InChI Key

ZCUNPZLHSGUNOI-UHFFFAOYSA-N

Smiles

COc1cc(c(OC)cc1N)c1ccccc1

InChI

InChI=1S/C14H15NO2/c1-16-13-9-12(15)14(17-2)8-11(13)10-6-4-3-5-7-10/h3-9H,15H2,1-2H3

Property Name	Value
Molecular Formula	C14H15N1O2
Molecular Weight	229.11
AlogP	2.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	44.48
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H15N1O2

Molecular Weight

229.11

AlogP

2.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

44.48

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	94022-26-1
NORMAN SUSDAT
PubChem	44145267
ChemSpider	21166492.0

Resources

Reference

CAS NUMBER

94022-26-1

NORMAN SUSDAT

PubChem

44145267

ChemSpider

21166492.0

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

2,5-DIMETHOXY(1,1'-BIPHENYL)-4-AMINE

Structure

Physicochemical Descriptors

Cross References