3-methoxy-N-methylbut-3-en-2-amine

C6H13NO — CID 58324479

IUPAC3-methoxy-N-methylbut-3-en-2-amine
SMILESC=C(OC)C(C)NC
InChIInChI=1S/C6H13NO/c1-5(7-3)6(2)8-4/h5,7H,2H2,1,3-4H3
InChIKeyIANQXRGYAOTYEI-UHFFFAOYSA-N
MW115.18 g/mol
LogP0.75
Rot. Bonds3

About 3-methoxy-N-methylbut-3-en-2-amine

3-methoxy-N-methylbut-3-en-2-amine (PubChem CID 58324479) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 3-methoxy-N-methylbut-3-en-2-amine.

Molecular Properties

Compound Name3-methoxy-N-methylbut-3-en-2-amine
PubChem CID58324479
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name3-methoxy-N-methylbut-3-en-2-amine
SMILESC=C(OC)C(C)NC
InChIInChI=1S/C6H13NO/c1-5(7-3)6(2)8-4/h5,7H,2H2,1,3-4H3
InChIKeyIANQXRGYAOTYEI-UHFFFAOYSA-N
XLogP0.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methylbut-3-en-2-amine?
The IUPAC name of 3-methoxy-N-methylbut-3-en-2-amine (CID 58324479) is 3-methoxy-N-methylbut-3-en-2-amine.
What is the SMILES notation for 3-methoxy-N-methylbut-3-en-2-amine?
The canonical SMILES for 3-methoxy-N-methylbut-3-en-2-amine is C=C(OC)C(C)NC.
What is the InChIKey of 3-methoxy-N-methylbut-3-en-2-amine?
The InChIKey is IANQXRGYAOTYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-5(7-3)6(2)8-4/h5,7H,2H2,1,3-4H3.
What are the key properties of 3-methoxy-N-methylbut-3-en-2-amine?
3-methoxy-N-methylbut-3-en-2-amine has a molecular weight of 115.18 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methylbut-3-en-2-amine is sourced from PubChem (CID 58324479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).