butylaminoazanium chloride

C4H13ClN2 — CID 10887901

IUPACbutylaminoazanium chloride
SMILESCCCCN[NH3+].[Cl-]
InChIInChI=1S/C4H12N2.ClH/c1-2-3-4-6-5;/h6H,2-5H2,1H3;1H
InChIKeyGXXOBXPRDUPYEJ-UHFFFAOYSA-N
MW124.62 g/mol
LogP-3.46
Rot. Bonds3

About butylaminoazanium chloride

butylaminoazanium chloride (PubChem CID 10887901) has the molecular formula C4H13ClN2 and a molecular weight of 124.62 g/mol. Its IUPAC name is butylaminoazanium chloride.

Molecular Properties

Compound Namebutylaminoazanium chloride
PubChem CID10887901
Molecular FormulaC4H13ClN2
Molecular Weight124.62 g/mol
Exact Mass124.08
IUPAC Namebutylaminoazanium chloride
SMILESCCCCN[NH3+].[Cl-]
InChIInChI=1S/C4H12N2.ClH/c1-2-3-4-6-5;/h6H,2-5H2,1H3;1H
InChIKeyGXXOBXPRDUPYEJ-UHFFFAOYSA-N
XLogP-3.46
TPSA39.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.62
LogP ≤ 5-3.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze butylaminoazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butylaminoazanium chloride?
The IUPAC name of butylaminoazanium chloride (CID 10887901) is butylaminoazanium chloride.
What is the SMILES notation for butylaminoazanium chloride?
The canonical SMILES for butylaminoazanium chloride is CCCCN[NH3+].[Cl-].
What is the InChIKey of butylaminoazanium chloride?
The InChIKey is GXXOBXPRDUPYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2.ClH/c1-2-3-4-6-5;/h6H,2-5H2,1H3;1H.
What are the key properties of butylaminoazanium chloride?
butylaminoazanium chloride has a molecular weight of 124.62 g/mol, XLogP of -3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butylaminoazanium chloride is sourced from PubChem (CID 10887901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).