EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H3SCJ8LQ2S
EPA CompTox	DTXSID60240566

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H3SCJ8LQ2S

EPA CompTox

DTXSID60240566


InChI Key	PPPNUSFRWJVHQB-UHFFFAOYSA-N
Smiles	CCCCNc1ccc(N)cc1
InChI	InChI=1S/C10H16N2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,12H,2-3,8,11H2,1H3

InChI Key

PPPNUSFRWJVHQB-UHFFFAOYSA-N

Smiles

CCCCNc1ccc(N)cc1

InChI

InChI=1S/C10H16N2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,12H,2-3,8,11H2,1H3

Property Name	Value
Molecular Formula	C10H16N2
Molecular Weight	164.13
AlogP	2.48
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	38.05
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H16N2

Molecular Weight

164.13

AlogP

2.48

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

38.05

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	94108-14-2
NORMAN SUSDAT
FDA SRS	H3SCJ8LQ2S
PubChem	3023553
ChemSpider	2289717.0

Resources

Reference

CAS NUMBER

94108-14-2

NORMAN SUSDAT

FDA SRS

H3SCJ8LQ2S

PubChem

3023553

ChemSpider

2289717.0

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

N-BUTYLBENZENE-1,4-DIAMINE

Structure

Physicochemical Descriptors

Cross References