EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	MQU265NQ84
EPA CompTox	DTXSID001338149

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

MQU265NQ84

EPA CompTox

DTXSID001338149


InChI Key	KMSXNTKLHGLTFH-UHFFFAOYSA-N
Smiles	N(=CCCCCCC)C=1C=CC=CC1
InChI	InChI=1/C13H19N/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h6-8,10-12H,2-5,9H2,1H3

InChI Key

KMSXNTKLHGLTFH-UHFFFAOYSA-N

Smiles

N(=CCCCCCC)C=1C=CC=CC1

InChI

InChI=1/C13H19N/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h6-8,10-12H,2-5,9H2,1H3

Property Name	Value
Molecular Formula	C13H19N
Molecular Weight	189.15
AlogP	4.36
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	12.36
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H19N

Molecular Weight

189.15

AlogP

4.36

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

12.36

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	4275-05-2
NORMAN SUSDAT
FDA SRS	MQU265NQ84
PubChem	107536

Resources

Reference

CAS NUMBER

4275-05-2

NORMAN SUSDAT

FDA SRS

MQU265NQ84

PubChem

107536

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

N-HEPTYLIDENEANILINE

Structure

Physicochemical Descriptors

Cross References