EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6YC6XRN8MR
EPA CompTox	DTXSID00162657

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6YC6XRN8MR

EPA CompTox

DTXSID00162657


InChI Key	CIBZNPRJGQNSEV-UHFFFAOYSA-N
Smiles	CC(C)CCN(CCC(C)C)c1ccccc1
InChI	InChI=1S/C16H27N/c1-14(2)10-12-17(13-11-15(3)4)16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3

InChI Key

CIBZNPRJGQNSEV-UHFFFAOYSA-N

Smiles

CC(C)CCN(CCC(C)C)c1ccccc1

InChI

InChI=1S/C16H27N/c1-14(2)10-12-17(13-11-15(3)4)16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3

Property Name	Value
Molecular Formula	C16H27N1
Molecular Weight	233.21
AlogP	4.59
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	3.24
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H27N1

Molecular Weight

233.21

AlogP

4.59

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

3.24

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	14426-16-5
NORMAN SUSDAT
FDA SRS	6YC6XRN8MR
PubChem	84428
ChemSpider	76159.0

Resources

Reference

CAS NUMBER

14426-16-5

NORMAN SUSDAT

FDA SRS

6YC6XRN8MR

PubChem

84428

ChemSpider

76159.0

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,N-DIISOPENTYLANILINE

Structure

Physicochemical Descriptors

Cross References