EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SBF4N6JJ4L
EPA CompTox	DTXSID20726715

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SBF4N6JJ4L

EPA CompTox

DTXSID20726715


InChI Key	XKHCIOVNXOVPIK-UHFFFAOYSA-N
Smiles	CCC(CC1=CNC2=CC=CC(=C21)C)N
InChI	InChI=1S/C13H18N2/c1-3-11(14)7-10-8-15-12-6-4-5-9(2)13(10)12/h4-6,8,11,15H,3,7,14H2,1-2H3

InChI Key

XKHCIOVNXOVPIK-UHFFFAOYSA-N

Smiles

CCC(CC1=CNC2=CC=CC(=C21)C)N

InChI

InChI=1S/C13H18N2/c1-3-11(14)7-10-8-15-12-6-4-5-9(2)13(10)12/h4-6,8,11,15H,3,7,14H2,1-2H3

Property Name	Value
Molecular Formula	C13H18N2
Molecular Weight	202.15
AlogP	2.76
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	41.81
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H18N2

Molecular Weight

202.15

AlogP

2.76

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

41.81

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	28289-30-7
NORMAN SUSDAT
FDA SRS	SBF4N6JJ4L
PubChem	57466062
ChemSpider	26234938.0

Resources

Reference

CAS NUMBER

28289-30-7

NORMAN SUSDAT

FDA SRS

SBF4N6JJ4L

PubChem

57466062

ChemSpider

26234938.0

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

1-(4-METHYL-1H-INDOL-3-YL)BUTAN-2-AMINE

Structure

Physicochemical Descriptors

Cross References