EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4PBD4W6TDT
EPA CompTox	DTXSID8075091

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4PBD4W6TDT

EPA CompTox

DTXSID8075091


InChI Key	GPWHFPWZAPOYNO-UHFFFAOYSA-N
Smiles	CC(C)(C)CCN
InChI	InChI=1S/C6H15N/c1-6(2,3)4-5-7/h4-5,7H2,1-3H3

InChI Key

GPWHFPWZAPOYNO-UHFFFAOYSA-N

Smiles

CC(C)(C)CCN

InChI

InChI=1S/C6H15N/c1-6(2,3)4-5-7/h4-5,7H2,1-3H3

Property Name	Value
Molecular Formula	C6H15N1
Molecular Weight	101.12
AlogP	1.38
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	26.02
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C6H15N1

Molecular Weight

101.12

AlogP

1.38

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

26.02

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	15673-00-4
NORMAN SUSDAT
FDA SRS	4PBD4W6TDT
PubChem	19709
ChemSpider	18565.0

Resources

Reference

CAS NUMBER

15673-00-4

NORMAN SUSDAT

FDA SRS

4PBD4W6TDT

PubChem

19709

ChemSpider

18565.0

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

3,3-DIMETHYLBUTYLAMINE

Structure

Physicochemical Descriptors

Cross References