EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9RHN3613XE
EPA CompTox	DTXSID8044965

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9RHN3613XE

EPA CompTox

DTXSID8044965


InChI Key	ZHGJYFYOVKKNQY-UHFFFAOYSA-N
Smiles	CCCCCNC(C)CCC
InChI	InChI=1S/C10H23N/c1-4-6-7-9-11-10(3)8-5-2/h10-11H,4-9H2,1-3H3

InChI Key

ZHGJYFYOVKKNQY-UHFFFAOYSA-N

Smiles

CCCCCNC(C)CCC

InChI

InChI=1S/C10H23N/c1-4-6-7-9-11-10(3)8-5-2/h10-11H,4-9H2,1-3H3

Property Name	Value
Molecular Formula	C10H23N1
Molecular Weight	157.18
AlogP	2.95
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	12.03
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H23N1

Molecular Weight

157.18

AlogP

2.95

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

12.03

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	61361-18-0
NORMAN SUSDAT
FDA SRS	9RHN3613XE

Resources

Reference

CAS NUMBER

61361-18-0

NORMAN SUSDAT

FDA SRS

9RHN3613XE

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-PENTANAMINE, N-(2-METHYLBUTYL)-

Structure

Physicochemical Descriptors

Cross References