EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3FDC82890Y
EPA CompTox	DTXSID40197201

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3FDC82890Y

EPA CompTox

DTXSID40197201


InChI Key	PGSOFANFWNSSRA-UHFFFAOYSA-N
Smiles	CNCCCN1c2ccccc2C(C)(C)c3ccccc13
InChI	InChI=1S/C19H24N2/c1-19(2)15-9-4-6-11-17(15)21(14-8-13-20-3)18-12-7-5-10-16(18)19/h4-7,9-12,20H,8,13-14H2,1-3H3

InChI Key

PGSOFANFWNSSRA-UHFFFAOYSA-N

Smiles

CNCCCN1c2ccccc2C(C)(C)c3ccccc13

InChI

InChI=1S/C19H24N2/c1-19(2)15-9-4-6-11-17(15)21(14-8-13-20-3)18-12-7-5-10-16(18)19/h4-7,9-12,20H,8,13-14H2,1-3H3

Property Name	Value
Molecular Formula	C19H24N2
Molecular Weight	280.19
AlogP	4.07
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	15.27
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H24N2

Molecular Weight

280.19

AlogP

4.07

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

15.27

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	4757-49-7
NORMAN SUSDAT
FDA SRS	3FDC82890Y

Resources

Reference

CAS NUMBER

4757-49-7

NORMAN SUSDAT

FDA SRS

3FDC82890Y

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

MONOMETACRINE

Structure

Physicochemical Descriptors

Cross References