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N-[(5-Methyl-2-thienyl)methyl]-1-butanamine hydrochloride

PubChem CID
17289423
Structure
N-[(5-Methyl-2-thienyl)methyl]-1-butanamine hydrochloride_small.png
N-[(5-Methyl-2-thienyl)methyl]-1-butanamine hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • N-[(5-Methyl-2-thienyl)methyl]-1-butanamine hydrochloride
  • 1048664-63-6
  • N-[(5-methylthiophen-2-yl)methyl]butan-1-amine;hydrochloride
  • BUTYL[(5-METHYLTHIOPHEN-2-YL)METHYL]AMINE HYDROCHLORIDE
  • MFCD07105462
Molecular Weight
219.78 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-11-13
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-[(5-Methyl-2-thienyl)methyl]-1-butanamine hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(5-methylthiophen-2-yl)methyl]butan-1-amine;hydrochloride
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C10H17NS.ClH/c1-3-4-7-11-8-10-6-5-9(2)12-10;/h5-6,11H,3-4,7-8H2,1-2H3;1H
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

CCCCNCC1=CC=C(S1)C.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H18ClNS
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
219.78 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
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
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
219.0848484 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
219.0848484 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
40.3 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
116
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
0
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

5 Chemical Vendors

6 Information Sources

CONTENTS