2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine

C7H13NO — CID 88915332

IUPAC2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine
SMILESC=C(C)C(=C)OCCN
InChIInChI=1S/C7H13NO/c1-6(2)7(3)9-5-4-8/h1,3-5,8H2,2H3
InChIKeyQUYLSFWXUBEAGN-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.05
Rot. Bonds4

About 2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine

2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine (PubChem CID 88915332) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine.

Molecular Properties

Compound Name2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine
PubChem CID88915332
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine
SMILESC=C(C)C(=C)OCCN
InChIInChI=1S/C7H13NO/c1-6(2)7(3)9-5-4-8/h1,3-5,8H2,2H3
InChIKeyQUYLSFWXUBEAGN-UHFFFAOYSA-N
XLogP1.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine 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 2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine?
The IUPAC name of 2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine (CID 88915332) is 2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine.
What is the SMILES notation for 2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine?
The canonical SMILES for 2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine is C=C(C)C(=C)OCCN.
What is the InChIKey of 2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine?
The InChIKey is QUYLSFWXUBEAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-6(2)7(3)9-5-4-8/h1,3-5,8H2,2H3.
What are the key properties of 2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine?
2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine has a molecular weight of 127.19 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbuta-1,3-dien-2-yloxy)ethanamine is sourced from PubChem (CID 88915332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).