4-methoxybutylcyanamide

C6H12N2O — CID 62483086

IUPAC4-methoxybutylcyanamide
SMILESCOCCCCNC#N
InChIInChI=1S/C6H12N2O/c1-9-5-3-2-4-8-6-7/h8H,2-5H2,1H3
InChIKeyJGFHPKDSYDXQJJ-UHFFFAOYSA-N
MW128.18 g/mol
LogP0.48
Rot. Bonds5

About 4-methoxybutylcyanamide

4-methoxybutylcyanamide (PubChem CID 62483086) has the molecular formula C6H12N2O and a molecular weight of 128.18 g/mol. Its IUPAC name is 4-methoxybutylcyanamide.

Molecular Properties

Compound Name4-methoxybutylcyanamide
PubChem CID62483086
Molecular FormulaC6H12N2O
Molecular Weight128.18 g/mol
Exact Mass128.09
IUPAC Name4-methoxybutylcyanamide
SMILESCOCCCCNC#N
InChIInChI=1S/C6H12N2O/c1-9-5-3-2-4-8-6-7/h8H,2-5H2,1H3
InChIKeyJGFHPKDSYDXQJJ-UHFFFAOYSA-N
XLogP0.48
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.18
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxybutylcyanamide?
The IUPAC name of 4-methoxybutylcyanamide (CID 62483086) is 4-methoxybutylcyanamide.
What is the SMILES notation for 4-methoxybutylcyanamide?
The canonical SMILES for 4-methoxybutylcyanamide is COCCCCNC#N.
What is the InChIKey of 4-methoxybutylcyanamide?
The InChIKey is JGFHPKDSYDXQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O/c1-9-5-3-2-4-8-6-7/h8H,2-5H2,1H3.
What are the key properties of 4-methoxybutylcyanamide?
4-methoxybutylcyanamide has a molecular weight of 128.18 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutylcyanamide is sourced from PubChem (CID 62483086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).