EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LE6NFT66MY
EPA CompTox	DTXSID3066007

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LE6NFT66MY

EPA CompTox

DTXSID3066007


InChI Key	HXGBHCCAZHQXQV-UHFFFAOYSA-N
Smiles	Cc1c(ccc(N)c1)N1CCCC1
InChI	InChI=1S/C11H16N2/c1-9-8-10(12)4-5-11(9)13-6-2-3-7-13/h4-5,8H,2-3,6-7,12H2,1H3

InChI Key

HXGBHCCAZHQXQV-UHFFFAOYSA-N

Smiles

Cc1c(ccc(N)c1)N1CCCC1

InChI

InChI=1S/C11H16N2/c1-9-8-10(12)4-5-11(9)13-6-2-3-7-13/h4-5,8H,2-3,6-7,12H2,1H3

Property Name	Value
Molecular Formula	C11H16N2
Molecular Weight	176.13
AlogP	2.18
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	29.26
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H16N2

Molecular Weight

176.13

AlogP

2.18

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

29.26

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	16089-43-3
NORMAN SUSDAT
FDA SRS	LE6NFT66MY
PubChem	85277
ChemSpider	76908.0

Resources

Reference

CAS NUMBER

16089-43-3

NORMAN SUSDAT

FDA SRS

LE6NFT66MY

PubChem

85277

ChemSpider

76908.0

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

BENZENAMINE, 3-METHYL-4-(1-PYRROLIDINYL)-

Structure

Physicochemical Descriptors

Cross References