EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1068194

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1068194


InChI Key	XTJRXHPNZGDOGE-UHFFFAOYSA-N
Smiles	NCCCCCc1nc2ccccc2[nH]1
InChI	InChI=1S/C12H17N3/c13-9-5-1-2-8-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7H,1-2,5,8-9,13H2,(H,14,15)

InChI Key

XTJRXHPNZGDOGE-UHFFFAOYSA-N

Smiles

NCCCCCc1nc2ccccc2[nH]1

InChI

InChI=1S/C12H17N3/c13-9-5-1-2-8-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7H,1-2,5,8-9,13H2,(H,14,15)

Property Name	Value
Molecular Formula	C12H17N3
Molecular Weight	203.14
AlogP	2.23
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	54.7
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H17N3

Molecular Weight

203.14

AlogP

2.23

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

54.7

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	39650-63-0
NORMAN SUSDAT
PubChem	162387
ChemSpider	142581.0

Resources

Reference

CAS NUMBER

39650-63-0

NORMAN SUSDAT

PubChem

162387

ChemSpider

142581.0

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...

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

Last update: Monday, 3 November 2025

1H-BENZIMIDAZOLE-2-PENTANAMINE

Structure

Physicochemical Descriptors

Cross References