EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4D8THO7JU7
EPA CompTox	DTXSID40184176

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4D8THO7JU7

EPA CompTox

DTXSID40184176


InChI Key	JSHQATXVCGCYJQ-UHFFFAOYSA-N
Smiles	CC(C)Cc1ccc(N)cc1
InChI	InChI=1S/C10H15N/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8H,7,11H2,1-2H3

InChI Key

JSHQATXVCGCYJQ-UHFFFAOYSA-N

Smiles

CC(C)Cc1ccc(N)cc1

InChI

InChI=1S/C10H15N/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8H,7,11H2,1-2H3

Property Name	Value
Molecular Formula	C10H15N1
Molecular Weight	149.12
AlogP	2.47
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	26.02
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H15N1

Molecular Weight

149.12

AlogP

2.47

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

26.02

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	30090-17-6
NORMAN SUSDAT
FDA SRS	4D8THO7JU7
PubChem	121627
ChemSpider	108525.0

Resources

Reference

CAS NUMBER

30090-17-6

NORMAN SUSDAT

FDA SRS

4D8THO7JU7

PubChem

121627

ChemSpider

108525.0

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

4-ISOBUTYLANILINE

Structure

Physicochemical Descriptors

Cross References