4-propoxybutan-2-imine

C7H15NO — CID 154948360

IUPAC4-propoxybutan-2-imine
SMILES[H]/N=C(\C)CCOCCC
InChIInChI=1S/C7H15NO/c1-3-5-9-6-4-7(2)8/h8H,3-6H2,1-2H3/b8-7+
InChIKeyMJGSSRKIFICZKY-BQYQJAHWSA-N
MW129.20 g/mol
LogP1.84
Rot. Bonds5

About 4-propoxybutan-2-imine

4-propoxybutan-2-imine (PubChem CID 154948360) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is 4-propoxybutan-2-imine.

Molecular Properties

Compound Name4-propoxybutan-2-imine
PubChem CID154948360
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name4-propoxybutan-2-imine
SMILES[H]/N=C(\C)CCOCCC
InChIInChI=1S/C7H15NO/c1-3-5-9-6-4-7(2)8/h8H,3-6H2,1-2H3/b8-7+
InChIKeyMJGSSRKIFICZKY-BQYQJAHWSA-N
XLogP1.84
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propoxybutan-2-imine?
The IUPAC name of 4-propoxybutan-2-imine (CID 154948360) is 4-propoxybutan-2-imine.
What is the SMILES notation for 4-propoxybutan-2-imine?
The canonical SMILES for 4-propoxybutan-2-imine is [H]/N=C(\C)CCOCCC.
What is the InChIKey of 4-propoxybutan-2-imine?
The InChIKey is MJGSSRKIFICZKY-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H15NO/c1-3-5-9-6-4-7(2)8/h8H,3-6H2,1-2H3/b8-7+.
What are the key properties of 4-propoxybutan-2-imine?
4-propoxybutan-2-imine has a molecular weight of 129.20 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxybutan-2-imine is sourced from PubChem (CID 154948360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).