EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P9B62A1RWF
EPA CompTox	DTXSID7041627

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P9B62A1RWF

EPA CompTox

DTXSID7041627


InChI Key	FWQYJOPJMIEKHZ-UHFFFAOYSA-N
Smiles	CC(C)N=C(/O)c1ccccc1N
InChI	InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3,(H,12,13)

InChI Key

FWQYJOPJMIEKHZ-UHFFFAOYSA-N

Smiles

CC(C)N=C(/O)c1ccccc1N

InChI

InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3,(H,12,13)

Property Name	Value
Molecular Formula	C10H14N2O1
Molecular Weight	178.11
AlogP	1.98
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	58.61
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H14N2O1

Molecular Weight

178.11

AlogP

1.98

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

58.61

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	30391-89-0
NORMAN SUSDAT
FDA SRS	P9B62A1RWF
PubChem	94411
ChemSpider	85202.0

Resources

Reference

CAS NUMBER

30391-89-0

NORMAN SUSDAT

FDA SRS

P9B62A1RWF

PubChem

94411

ChemSpider

85202.0

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-AMINO-N-(1-METHYLETHYL)BENZAMIDE

Structure

Physicochemical Descriptors

Cross References