1-but-3-ynylazetidin-3-amine

C7H12N2 — CID 65249733

IUPAC1-but-3-ynylazetidin-3-amine
SMILESC#CCCN1CC(N)C1
InChIInChI=1S/C7H12N2/c1-2-3-4-9-5-7(8)6-9/h1,7H,3-6,8H2
InChIKeyVFWDZMZVMBZRNN-UHFFFAOYSA-N
MW124.19 g/mol
LogP-0.35
Rot. Bonds2

About 1-but-3-ynylazetidin-3-amine

1-but-3-ynylazetidin-3-amine (PubChem CID 65249733) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 1-but-3-ynylazetidin-3-amine.

Molecular Properties

Compound Name1-but-3-ynylazetidin-3-amine
PubChem CID65249733
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name1-but-3-ynylazetidin-3-amine
SMILESC#CCCN1CC(N)C1
InChIInChI=1S/C7H12N2/c1-2-3-4-9-5-7(8)6-9/h1,7H,3-6,8H2
InChIKeyVFWDZMZVMBZRNN-UHFFFAOYSA-N
XLogP-0.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynylazetidin-3-amine?
The IUPAC name of 1-but-3-ynylazetidin-3-amine (CID 65249733) is 1-but-3-ynylazetidin-3-amine.
What is the SMILES notation for 1-but-3-ynylazetidin-3-amine?
The canonical SMILES for 1-but-3-ynylazetidin-3-amine is C#CCCN1CC(N)C1.
What is the InChIKey of 1-but-3-ynylazetidin-3-amine?
The InChIKey is VFWDZMZVMBZRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-2-3-4-9-5-7(8)6-9/h1,7H,3-6,8H2.
What are the key properties of 1-but-3-ynylazetidin-3-amine?
1-but-3-ynylazetidin-3-amine has a molecular weight of 124.19 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynylazetidin-3-amine is sourced from PubChem (CID 65249733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).