EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	66MVU4W883
EPA CompTox	DTXSID6066654

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

66MVU4W883

EPA CompTox

DTXSID6066654


InChI Key	CCRUHKGZAQXBKC-UHFFFAOYSA-N
Smiles	CCCCNCC(C)C
InChI	InChI=1S/C8H19N/c1-4-5-6-9-7-8(2)3/h8-9H,4-7H2,1-3H3

InChI Key

CCRUHKGZAQXBKC-UHFFFAOYSA-N

Smiles

CCCCNCC(C)C

InChI

InChI=1S/C8H19N/c1-4-5-6-9-7-8(2)3/h8-9H,4-7H2,1-3H3

Property Name	Value
Molecular Formula	C8H19N1
Molecular Weight	129.15
AlogP	2.03
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	12.03
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C8H19N1

Molecular Weight

129.15

AlogP

2.03

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

12.03

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	20810-06-4
NORMAN SUSDAT
FDA SRS	66MVU4W883
PubChem	30315
ChemSpider	28156.0

Resources

Reference

CAS NUMBER

20810-06-4

NORMAN SUSDAT

FDA SRS

66MVU4W883

PubChem

30315

ChemSpider

28156.0

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-BUTANAMINE, N-(2-METHYLPROPYL)-

Structure

Physicochemical Descriptors

Cross References