EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NQY9847H8S

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NQY9847H8S


InChI Key	WMLKTLDRCSEWQL-UHFFFAOYSA-N
Smiles	CC(C)(C)CC(C)(C)c1cc2c(cc1)c(Nc1ccccc1)ccc2
InChI	InChI=1S/C24H29N/c1-23(2,3)17-24(4,5)19-14-15-21-18(16-19)10-9-13-22(21)25-20-11-7-6-8-12-20/h6-16,25H,17H2,1-5H3

InChI Key

WMLKTLDRCSEWQL-UHFFFAOYSA-N

Smiles

CC(C)(C)CC(C)(C)c1cc2c(cc1)c(Nc1ccccc1)ccc2

InChI

InChI=1S/C24H29N/c1-23(2,3)17-24(4,5)19-14-15-21-18(16-19)10-9-13-22(21)25-20-11-7-6-8-12-20/h6-16,25H,17H2,1-5H3

Property Name	Value
Molecular Formula	C24H29N1
Molecular Weight	331.23
AlogP	7.3
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	12.03
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C24H29N1

Molecular Weight

331.23

AlogP

7.3

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

12.03

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	68259-36-9
NORMAN SUSDAT
FDA SRS	NQY9847H8S
PubChem	121494093
ChemSpider	98766.0

Resources

Reference

CAS NUMBER

68259-36-9

NORMAN SUSDAT

FDA SRS

NQY9847H8S

PubChem

121494093

ChemSpider

98766.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N-PHENYL-1,1,3,3-TETRAMETHYLBUTYLNAPHTHALEN-1-AMINE

Structure

Physicochemical Descriptors

Cross References