EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9XQD7X5YXD
EPA CompTox	DTXSID00192732

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9XQD7X5YXD

EPA CompTox

DTXSID00192732


InChI Key	RXMTUVIKZRXSSM-UHFFFAOYSA-N
Smiles	NCC(c1ccccc1)c1ccccc1
InChI	InChI=1S/C14H15N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11,15H2

InChI Key

RXMTUVIKZRXSSM-UHFFFAOYSA-N

Smiles

NCC(c1ccccc1)c1ccccc1

InChI

InChI=1S/C14H15N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11,15H2

Property Name	Value
Molecular Formula	C14H15N1
Molecular Weight	197.12
AlogP	2.78
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	26.02
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H15N1

Molecular Weight

197.12

AlogP

2.78

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

26.02

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	3963-62-0
NORMAN SUSDAT
FDA SRS	9XQD7X5YXD
PubChem	77575
ChemSpider	69980.0

Resources

Reference

CAS NUMBER

3963-62-0

NORMAN SUSDAT

FDA SRS

9XQD7X5YXD

PubChem

77575

ChemSpider

69980.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,2-DIPHENYLETHYLAMINE

Structure

Physicochemical Descriptors

Cross References