1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine

C13H25N — CID 176760607

IUPAC1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine
SMILESCC(C)(C)/C=C/C1CN(C(C)(C)C)C1
InChIInChI=1S/C13H25N/c1-12(2,3)8-7-11-9-14(10-11)13(4,5)6/h7-8,11H,9-10H2,1-6H3/b8-7+
InChIKeyHAYLCPSHTYNDDZ-BQYQJAHWSA-N
MW195.35 g/mol
LogP3.32
Rot. Bonds1

About 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine

1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine (PubChem CID 176760607) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine
PubChem CID176760607
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine
SMILESCC(C)(C)/C=C/C1CN(C(C)(C)C)C1
InChIInChI=1S/C13H25N/c1-12(2,3)8-7-11-9-14(10-11)13(4,5)6/h7-8,11H,9-10H2,1-6H3/b8-7+
InChIKeyHAYLCPSHTYNDDZ-BQYQJAHWSA-N
XLogP3.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine 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 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine?
The IUPAC name of 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine (CID 176760607) is 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine.
What is the SMILES notation for 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine?
The canonical SMILES for 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine is CC(C)(C)/C=C/C1CN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine?
The InChIKey is HAYLCPSHTYNDDZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H25N/c1-12(2,3)8-7-11-9-14(10-11)13(4,5)6/h7-8,11H,9-10H2,1-6H3/b8-7+.
What are the key properties of 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine?
1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine has a molecular weight of 195.35 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]azetidine is sourced from PubChem (CID 176760607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).