1-butyl-3-methylideneazetidine

C8H15N — CID 139336487

IUPAC1-butyl-3-methylideneazetidine
SMILESC=C1CN(CCCC)C1
InChIInChI=1S/C8H15N/c1-3-4-5-9-6-8(2)7-9/h2-7H2,1H3
InChIKeyWHGAEIIXEKFJLB-UHFFFAOYSA-N
MW125.22 g/mol
LogP1.66
Rot. Bonds3

About 1-butyl-3-methylideneazetidine

1-butyl-3-methylideneazetidine (PubChem CID 139336487) has the molecular formula C8H15N and a molecular weight of 125.22 g/mol. Its IUPAC name is 1-butyl-3-methylideneazetidine.

Molecular Properties

Compound Name1-butyl-3-methylideneazetidine
PubChem CID139336487
Molecular FormulaC8H15N
Molecular Weight125.22 g/mol
Exact Mass125.12
IUPAC Name1-butyl-3-methylideneazetidine
SMILESC=C1CN(CCCC)C1
InChIInChI=1S/C8H15N/c1-3-4-5-9-6-8(2)7-9/h2-7H2,1H3
InChIKeyWHGAEIIXEKFJLB-UHFFFAOYSA-N
XLogP1.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.22
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylideneazetidine?
The IUPAC name of 1-butyl-3-methylideneazetidine (CID 139336487) is 1-butyl-3-methylideneazetidine.
What is the SMILES notation for 1-butyl-3-methylideneazetidine?
The canonical SMILES for 1-butyl-3-methylideneazetidine is C=C1CN(CCCC)C1.
What is the InChIKey of 1-butyl-3-methylideneazetidine?
The InChIKey is WHGAEIIXEKFJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N/c1-3-4-5-9-6-8(2)7-9/h2-7H2,1H3.
What are the key properties of 1-butyl-3-methylideneazetidine?
1-butyl-3-methylideneazetidine has a molecular weight of 125.22 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylideneazetidine is sourced from PubChem (CID 139336487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).