EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20180550

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20180550


InChI Key	NVJAPXJEDPZOCC-UHFFFAOYSA-N
Smiles	NCCCNCCCCCCCCCCCCCCCCCCc1ccccc1
InChI	InChI=1S/C27H50N2/c28-24-20-26-29-25-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-21-27-22-17-15-18-23-27/h15,17-18,22-23,29H,1-14,16,19-21,24-26,28H2

InChI Key

NVJAPXJEDPZOCC-UHFFFAOYSA-N

Smiles

NCCCNCCCCCCCCCCCCCCCCCCc1ccccc1

InChI

InChI=1S/C27H50N2/c28-24-20-26-29-25-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-21-27-22-17-15-18-23-27/h15,17-18,22-23,29H,1-14,16,19-21,24-26,28H2

Property Name	Value
Molecular Formula	C27H50N2
Molecular Weight	402.4
AlogP	7.41
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	22.0
Polar Surface Area	38.05
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C27H50N2

Molecular Weight

402.4

AlogP

7.41

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

22.0

Polar Surface Area

38.05

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	25897-00-1
NORMAN SUSDAT
PubChem	117655
ChemSpider	104736.0

Resources

Reference

CAS NUMBER

25897-00-1

NORMAN SUSDAT

PubChem

117655

ChemSpider

104736.0

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-(PHENYLOCTADECYL)PROPANE-1,3-DIAMINE

Structure

Physicochemical Descriptors

Cross References