EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	74M0104F2J
EPA CompTox	DTXSID10974925

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

74M0104F2J

EPA CompTox

DTXSID10974925


InChI Key	REUQKCDCQVNKLW-UHFFFAOYSA-N
Smiles	O=C(N)C(C1=CC=C(C=C1)CC(C)C)C
InChI	InChI=1/C13H19NO/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H2,14,15)

InChI Key

REUQKCDCQVNKLW-UHFFFAOYSA-N

Smiles

O=C(N)C(C1=CC=C(C=C1)CC(C)C)C

InChI

InChI=1/C13H19NO/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H2,14,15)

Property Name	Value
Molecular Formula	C13H19NO
Molecular Weight	205.15
AlogP	3.52
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	44.08
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H19NO

Molecular Weight

205.15

AlogP

3.52

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

44.08

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	59512-17-3
NORMAN SUSDAT
FDA SRS	74M0104F2J
PubChem	101072

Resources

Reference

CAS NUMBER

59512-17-3

NORMAN SUSDAT

FDA SRS

74M0104F2J

PubChem

101072

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...

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Last update: Monday, 3 November 2025

2-(4-ISOBUTYLPHENYL)PROPIONAMIDE

Structure

Physicochemical Descriptors

Cross References