EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q3V87119BP
EPA CompTox	DTXSID60863350

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q3V87119BP

EPA CompTox

DTXSID60863350


InChI Key	WQKXQJYCZMWOSD-UHFFFAOYSA-N
Smiles	C=CCC(CC1=CC=CC=C1)N
InChI	InChI=1S/C11H15N/c1-2-6-11(12)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9,12H2

InChI Key

WQKXQJYCZMWOSD-UHFFFAOYSA-N

Smiles

C=CCC(CC1=CC=CC=C1)N

InChI

InChI=1S/C11H15N/c1-2-6-11(12)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9,12H2

Property Name	Value
Molecular Formula	C11H15N
Molecular Weight	161.12
AlogP	2.13
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	26.02
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H15N

Molecular Weight

161.12

AlogP

2.13

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

26.02

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	4255-23-6
NORMAN SUSDAT
FDA SRS	Q3V87119BP
PubChem	20254
ChemSpider	19080.0

Resources

Reference

CAS NUMBER

4255-23-6

NORMAN SUSDAT

FDA SRS

Q3V87119BP

PubChem

20254

ChemSpider

19080.0

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

ALETAMINE

Structure

Physicochemical Descriptors

Cross References