1-buta-1,3-dien-2-yl-N-methylazetidin-3-amine

C8H14N2 — CID 166145212

IUPAC1-buta-1,3-dien-2-yl-N-methylazetidin-3-amine
SMILESC=CC(=C)N1CC(NC)C1
InChIInChI=1S/C8H14N2/c1-4-7(2)10-5-8(6-10)9-3/h4,8-9H,1-2,5-6H2,3H3
InChIKeyDPKVYCNVQXKYHC-UHFFFAOYSA-N
MW138.21 g/mol
LogP0.59
Rot. Bonds3

About 1-buta-1,3-dien-2-yl-N-methylazetidin-3-amine

1-buta-1,3-dien-2-yl-N-methylazetidin-3-amine (PubChem CID 166145212) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-N-methylazetidin-3-amine.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-N-methylazetidin-3-amine
PubChem CID166145212
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name1-buta-1,3-dien-2-yl-N-methylazetidin-3-amine
SMILESC=CC(=C)N1CC(NC)C1
InChIInChI=1S/C8H14N2/c1-4-7(2)10-5-8(6-10)9-3/h4,8-9H,1-2,5-6H2,3H3
InChIKeyDPKVYCNVQXKYHC-UHFFFAOYSA-N
XLogP0.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-N-methylazetidin-3-amine?
The IUPAC name of 1-buta-1,3-dien-2-yl-N-methylazetidin-3-amine (CID 166145212) is 1-buta-1,3-dien-2-yl-N-methylazetidin-3-amine.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-N-methylazetidin-3-amine?
The canonical SMILES for 1-buta-1,3-dien-2-yl-N-methylazetidin-3-amine is C=CC(=C)N1CC(NC)C1.
What is the InChIKey of 1-buta-1,3-dien-2-yl-N-methylazetidin-3-amine?
The InChIKey is DPKVYCNVQXKYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c1-4-7(2)10-5-8(6-10)9-3/h4,8-9H,1-2,5-6H2,3H3.
What are the key properties of 1-buta-1,3-dien-2-yl-N-methylazetidin-3-amine?
1-buta-1,3-dien-2-yl-N-methylazetidin-3-amine has a molecular weight of 138.21 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-N-methylazetidin-3-amine is sourced from PubChem (CID 166145212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).