EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XWS7V668LS
EPA CompTox	DTXSID00182239

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XWS7V668LS

EPA CompTox

DTXSID00182239


InChI Key	WOJBIBHVUSZAGS-UHFFFAOYSA-N
Smiles	CN(C)Cc1cc(N)ccc1
InChI	InChI=1S/C9H14N2/c1-11(2)7-8-4-3-5-9(10)6-8/h3-6H,7,10H2,1-2H3

InChI Key

WOJBIBHVUSZAGS-UHFFFAOYSA-N

Smiles

CN(C)Cc1cc(N)ccc1

InChI

InChI=1S/C9H14N2/c1-11(2)7-8-4-3-5-9(10)6-8/h3-6H,7,10H2,1-2H3

Property Name	Value
Molecular Formula	C9H14N2
Molecular Weight	150.12
AlogP	1.33
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	29.26
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H14N2

Molecular Weight

150.12

AlogP

1.33

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

29.26

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	27958-77-6
NORMAN SUSDAT
FDA SRS	XWS7V668LS
PubChem	99294
ChemSpider	89704.0

Resources

Reference

CAS NUMBER

27958-77-6

NORMAN SUSDAT

FDA SRS

XWS7V668LS

PubChem

99294

ChemSpider

89704.0

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

3-AMINO-N,N-DIMETHYLBENZYLAMINE

Structure

Physicochemical Descriptors

Cross References