1-aminobutylideneazanium chloride

C4H11ClN2 — CID 18181

IUPAC1-aminobutylideneazanium chloride
SMILESCCCC(N)=[NH2+].[Cl-]
InChIInChI=1S/C4H10N2.ClH/c1-2-3-4(5)6;/h2-3H2,1H3,(H3,5,6);1H
InChIKeySTYCVEYASXULRN-UHFFFAOYSA-N
MW122.60 g/mol
LogP-4.09
Rot. Bonds2

About 1-aminobutylideneazanium chloride

1-aminobutylideneazanium chloride (PubChem CID 18181) has the molecular formula C4H11ClN2 and a molecular weight of 122.60 g/mol. Its IUPAC name is 1-aminobutylideneazanium chloride.

Molecular Properties

Compound Name1-aminobutylideneazanium chloride
PubChem CID18181
Molecular FormulaC4H11ClN2
Molecular Weight122.60 g/mol
Exact Mass122.06
IUPAC Name1-aminobutylideneazanium chloride
SMILESCCCC(N)=[NH2+].[Cl-]
InChIInChI=1S/C4H10N2.ClH/c1-2-3-4(5)6;/h2-3H2,1H3,(H3,5,6);1H
InChIKeySTYCVEYASXULRN-UHFFFAOYSA-N
XLogP-4.09
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.60
LogP ≤ 5-4.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminobutylideneazanium chloride?
The IUPAC name of 1-aminobutylideneazanium chloride (CID 18181) is 1-aminobutylideneazanium chloride.
What is the SMILES notation for 1-aminobutylideneazanium chloride?
The canonical SMILES for 1-aminobutylideneazanium chloride is CCCC(N)=[NH2+].[Cl-].
What is the InChIKey of 1-aminobutylideneazanium chloride?
The InChIKey is STYCVEYASXULRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2.ClH/c1-2-3-4(5)6;/h2-3H2,1H3,(H3,5,6);1H.
What are the key properties of 1-aminobutylideneazanium chloride?
1-aminobutylideneazanium chloride has a molecular weight of 122.60 g/mol, XLogP of -4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobutylideneazanium chloride is sourced from PubChem (CID 18181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).