EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DRF24F0TA7
EPA CompTox	DTXSID10163796

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DRF24F0TA7

EPA CompTox

DTXSID10163796


InChI Key	CARYLRSDNWJCJV-UHFFFAOYSA-N
Smiles	CC(C)CC(N)c1ccccc1N1CCCCC1
InChI	InChI=1S/C16H26N2/c1-13(2)12-15(17)14-8-4-5-9-16(14)18-10-6-3-7-11-18/h4-5,8-9,13,15H,3,6-7,10-12,17H2,1-2H3

InChI Key

CARYLRSDNWJCJV-UHFFFAOYSA-N

Smiles

CC(C)CC(N)c1ccccc1N1CCCCC1

InChI

InChI=1S/C16H26N2/c1-13(2)12-15(17)14-8-4-5-9-16(14)18-10-6-3-7-11-18/h4-5,8-9,13,15H,3,6-7,10-12,17H2,1-2H3

Property Name	Value
Molecular Formula	C16H26N2
Molecular Weight	246.21
AlogP	3.72
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	29.26
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H26N2

Molecular Weight

246.21

AlogP

3.72

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

29.26

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	147769-93-5
NORMAN SUSDAT
FDA SRS	DRF24F0TA7
PubChem	10422052
ChemSpider	8597481.0

Resources

Reference

CAS NUMBER

147769-93-5

NORMAN SUSDAT

FDA SRS

DRF24F0TA7

PubChem

10422052

ChemSpider

8597481.0

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-METHYL-1-(2-PIPERIDINOPHENYL)-1-BUTYLAMINE, (S)-

Structure

Physicochemical Descriptors

Cross References