EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MMN2SVD579
EPA CompTox	DTXSID4071009

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MMN2SVD579

EPA CompTox

DTXSID4071009


InChI Key	WRRAOGAZOQEGQE-UHFFFAOYSA-N
Smiles	CN(CCCN)CCCNc1c(cccc1)[N+](=O)[O-]
InChI	InChI=1S/C13H22N4O2/c1-16(10-4-8-14)11-5-9-15-12-6-2-3-7-13(12)17(18)19/h2-3,6-7,15H,4-5,8-11,14H2,1H3

InChI Key

WRRAOGAZOQEGQE-UHFFFAOYSA-N

Smiles

CN(CCCN)CCCNc1c(cccc1)[N+](=O)[O-]

InChI

InChI=1S/C13H22N4O2/c1-16(10-4-8-14)11-5-9-15-12-6-2-3-7-13(12)17(18)19/h2-3,6-7,15H,4-5,8-11,14H2,1H3

Property Name	Value
Molecular Formula	C13H22N4O2
Molecular Weight	266.17
AlogP	1.68
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	84.43
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H22N4O2

Molecular Weight

266.17

AlogP

1.68

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

84.43

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	68039-17-8
NORMAN SUSDAT
FDA SRS	MMN2SVD579
PubChem	106432
ChemSpider	95824.0

Resources

Reference

CAS NUMBER

68039-17-8

NORMAN SUSDAT

FDA SRS

MMN2SVD579

PubChem

106432

ChemSpider

95824.0

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...

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Last update: Monday, 3 November 2025

1,3-PROPANEDIAMINE, N-(3-AMINOPROPYL)-N-METHYL-N'-(2-NITROPHENYL)-

Structure

Physicochemical Descriptors

Cross References