EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E8HMQ4F9JQ
EPA CompTox	DTXSID70894039

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E8HMQ4F9JQ

EPA CompTox

DTXSID70894039


InChI Key	USWVWJSAJAEEHQ-UHFFFAOYSA-N
Smiles	CCC(Cc1ccc2OCOc2c1)NC
InChI	InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3

InChI Key

USWVWJSAJAEEHQ-UHFFFAOYSA-N

Smiles

CCC(Cc1ccc2OCOc2c1)NC

InChI

InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3

Property Name	Value
Molecular Formula	C12H17N1O2
Molecular Weight	207.13
AlogP	1.96
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	30.49
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H17N1O2

Molecular Weight

207.13

AlogP

1.96

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

30.49

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	135795-90-3
NORMAN SUSDAT
FDA SRS	E8HMQ4F9JQ
PubChem	124844
ChemSpider	111153.0

Resources

Reference

CAS NUMBER

135795-90-3

NORMAN SUSDAT

FDA SRS

E8HMQ4F9JQ

PubChem

124844

ChemSpider

111153.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N-METHYL-1-(3,4-METHYLENEDIOXYPHENYL)-2-BUTANAMINE

Structure

Physicochemical Descriptors

Cross References