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3-[Ethyl(pentan-2-yl)amino]propan-1-ol

PubChem CID
88539772
Structure
3-[Ethyl(pentan-2-yl)amino]propan-1-ol_small.png
3-[Ethyl(pentan-2-yl)amino]propan-1-ol_3D_Structure.png
Molecular Formula
Synonyms
SCHEMBL9949739
Molecular Weight
173.30 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-02-13
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-[Ethyl(pentan-2-yl)amino]propan-1-ol.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
pent-2-yl-N(Et)bAla-ol
Sequence
X
HELM
PEPTIDE1{[CCCC(C)N(CC)CCCO]}$$$$
IUPAC
N-ethyl-N-pent-2-yl-beta-alaninol

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

3-[ethyl(pentan-2-yl)amino]propan-1-ol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C10H23NO/c1-4-7-10(3)11(5-2)8-6-9-12/h10,12H,4-9H2,1-3H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

GKOUVTMUSPNOLA-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CCCC(C)N(CC)CCCO
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C10H23NO
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
173.30 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
173.177964357 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
173.177964357 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
23.5Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
95.8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.11.26)

6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Information Sources

CONTENTS