but-2-yn-1-amine;hydrochloride

C4H8ClN — CID 12599999

IUPACbut-2-yn-1-amine;hydrochloride
SMILESCC#CCN.Cl
InChIInChI=1S/C4H7N.ClH/c1-2-3-4-5;/h4-5H2,1H3;1H
InChIKeyMBLVRODWKGTSJI-UHFFFAOYSA-N
MW105.57 g/mol
LogP0.39
Rot. Bonds

About but-2-yn-1-amine;hydrochloride

but-2-yn-1-amine;hydrochloride (PubChem CID 12599999) has the molecular formula C4H8ClN and a molecular weight of 105.57 g/mol. Its IUPAC name is but-2-yn-1-amine;hydrochloride.

Molecular Properties

Compound Namebut-2-yn-1-amine;hydrochloride
PubChem CID12599999
Molecular FormulaC4H8ClN
Molecular Weight105.57 g/mol
Exact Mass105.03
IUPAC Namebut-2-yn-1-amine;hydrochloride
SMILESCC#CCN.Cl
InChIInChI=1S/C4H7N.ClH/c1-2-3-4-5;/h4-5H2,1H3;1H
InChIKeyMBLVRODWKGTSJI-UHFFFAOYSA-N
XLogP0.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.57
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-yn-1-amine;hydrochloride?
The IUPAC name of but-2-yn-1-amine;hydrochloride (CID 12599999) is but-2-yn-1-amine;hydrochloride.
What is the SMILES notation for but-2-yn-1-amine;hydrochloride?
The canonical SMILES for but-2-yn-1-amine;hydrochloride is CC#CCN.Cl.
What is the InChIKey of but-2-yn-1-amine;hydrochloride?
The InChIKey is MBLVRODWKGTSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N.ClH/c1-2-3-4-5;/h4-5H2,1H3;1H.
What are the key properties of but-2-yn-1-amine;hydrochloride?
but-2-yn-1-amine;hydrochloride has a molecular weight of 105.57 g/mol, XLogP of 0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yn-1-amine;hydrochloride is sourced from PubChem (CID 12599999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).