1-tert-butyl-3-ethylideneazetidine

C9H17N — CID 102361734

IUPAC1-tert-butyl-3-ethylideneazetidine
SMILESCC=C1CN(C(C)(C)C)C1
InChIInChI=1S/C9H17N/c1-5-8-6-10(7-8)9(2,3)4/h5H,6-7H2,1-4H3
InChIKeyPJWQPZBXNHGVIM-UHFFFAOYSA-N
MW139.24 g/mol
LogP2.05
Rot. Bonds

About 1-tert-butyl-3-ethylideneazetidine

1-tert-butyl-3-ethylideneazetidine (PubChem CID 102361734) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 1-tert-butyl-3-ethylideneazetidine.

Molecular Properties

Compound Name1-tert-butyl-3-ethylideneazetidine
PubChem CID102361734
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name1-tert-butyl-3-ethylideneazetidine
SMILESCC=C1CN(C(C)(C)C)C1
InChIInChI=1S/C9H17N/c1-5-8-6-10(7-8)9(2,3)4/h5H,6-7H2,1-4H3
InChIKeyPJWQPZBXNHGVIM-UHFFFAOYSA-N
XLogP2.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 52.05
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-tert-butyl-3-ethylideneazetidine?
The IUPAC name of 1-tert-butyl-3-ethylideneazetidine (CID 102361734) is 1-tert-butyl-3-ethylideneazetidine.
What is the SMILES notation for 1-tert-butyl-3-ethylideneazetidine?
The canonical SMILES for 1-tert-butyl-3-ethylideneazetidine is CC=C1CN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-ethylideneazetidine?
The InChIKey is PJWQPZBXNHGVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-5-8-6-10(7-8)9(2,3)4/h5H,6-7H2,1-4H3.
What are the key properties of 1-tert-butyl-3-ethylideneazetidine?
1-tert-butyl-3-ethylideneazetidine has a molecular weight of 139.24 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethylideneazetidine is sourced from PubChem (CID 102361734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).