EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	20OP60125T

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

20OP60125T


InChI Key	FTSUPYGMFAPCFZ-ZWNOBZJWSA-N
Smiles	CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@@H]12
InChI	InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1

InChI Key

FTSUPYGMFAPCFZ-ZWNOBZJWSA-N

Smiles

CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@@H]12

InChI

InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1

Property Name	Value
Molecular Formula	C13H21N3
Molecular Weight	219.17
AlogP	2.0
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	31.92
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H21N3

Molecular Weight

219.17

AlogP

2.0

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

31.92

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	85760-74-3
NORMAN SUSDAT
FDA SRS	20OP60125T

Resources

Reference

CAS NUMBER

85760-74-3

NORMAN SUSDAT

FDA SRS

20OP60125T

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...

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

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

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