EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80170275

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80170275


InChI Key	KBEZJUQXXJDBDZ-UHFFFAOYSA-N
Smiles	Cn1c(C)c(CCN)c2c1cccc2
InChI	InChI=1S/C12H16N2/c1-9-10(7-8-13)11-5-3-4-6-12(11)14(9)2/h3-6H,7-8,13H2,1-2H3

InChI Key

KBEZJUQXXJDBDZ-UHFFFAOYSA-N

Smiles

Cn1c(C)c(CCN)c2c1cccc2

InChI

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

Property Name	Value
Molecular Formula	C12H16N2
Molecular Weight	188.13
AlogP	1.99
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	30.95
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H16N2

Molecular Weight

188.13

AlogP

1.99

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

30.95

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	17726-03-3
NORMAN SUSDAT
PubChem	87270
ChemSpider	78726.0

Resources

Reference

CAS NUMBER

17726-03-3

NORMAN SUSDAT

PubChem

87270

ChemSpider

78726.0

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

1,2-DIMETHYL-1H-INDOLE-3-ETHYLAMINE

Structure

Physicochemical Descriptors

Cross References