EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LR1312SDI6
EPA CompTox	DTXSID60241492

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LR1312SDI6

EPA CompTox

DTXSID60241492


InChI Key	OJQBKBWOUORGAL-UHFFFAOYSA-N
Smiles	CC(C)(C)Cc1ccc(Oc2c(N)cccc2)cc1
InChI	InChI=1S/C17H21NO/c1-17(2,3)12-13-8-10-14(11-9-13)19-16-7-5-4-6-15(16)18/h4-11H,12,18H2,1-3H3

InChI Key

OJQBKBWOUORGAL-UHFFFAOYSA-N

Smiles

CC(C)(C)Cc1ccc(Oc2c(N)cccc2)cc1

InChI

InChI=1S/C17H21NO/c1-17(2,3)12-13-8-10-14(11-9-13)19-16-7-5-4-6-15(16)18/h4-11H,12,18H2,1-3H3

Property Name	Value
Molecular Formula	C17H21N1O1
Molecular Weight	255.16
AlogP	4.65
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	35.25
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C17H21N1O1

Molecular Weight

255.16

AlogP

4.65

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

35.25

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	94442-02-1
NORMAN SUSDAT
FDA SRS	LR1312SDI6
PubChem	3024359
ChemSpider	2290302.0

Resources

Reference

CAS NUMBER

94442-02-1

NORMAN SUSDAT

FDA SRS

LR1312SDI6

PubChem

3024359

ChemSpider

2290302.0

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...

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Last update: Monday, 3 November 2025

2-(4-NEOPENTYLPHENOXY)ANILINE

Structure

Physicochemical Descriptors

Cross References