(E)-4-methoxy-3-methylbut-3-en-2-amine

C6H13NO — CID 90453930

IUPAC(E)-4-methoxy-3-methylbut-3-en-2-amine
SMILESCO/C=C(\C)C(C)N
InChIInChI=1S/C6H13NO/c1-5(4-8-3)6(2)7/h4,6H,7H2,1-3H3/b5-4+
InChIKeyFWCZHBCLVZVHCY-SNAWJCMRSA-N
MW115.18 g/mol
LogP0.88
Rot. Bonds2

About (E)-4-methoxy-3-methylbut-3-en-2-amine

(E)-4-methoxy-3-methylbut-3-en-2-amine (PubChem CID 90453930) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is (E)-4-methoxy-3-methylbut-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-methoxy-3-methylbut-3-en-2-amine
PubChem CID90453930
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name(E)-4-methoxy-3-methylbut-3-en-2-amine
SMILESCO/C=C(\C)C(C)N
InChIInChI=1S/C6H13NO/c1-5(4-8-3)6(2)7/h4,6H,7H2,1-3H3/b5-4+
InChIKeyFWCZHBCLVZVHCY-SNAWJCMRSA-N
XLogP0.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.88
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 (E)-4-methoxy-3-methylbut-3-en-2-amine?
The IUPAC name of (E)-4-methoxy-3-methylbut-3-en-2-amine (CID 90453930) is (E)-4-methoxy-3-methylbut-3-en-2-amine.
What is the SMILES notation for (E)-4-methoxy-3-methylbut-3-en-2-amine?
The canonical SMILES for (E)-4-methoxy-3-methylbut-3-en-2-amine is CO/C=C(\C)C(C)N.
What is the InChIKey of (E)-4-methoxy-3-methylbut-3-en-2-amine?
The InChIKey is FWCZHBCLVZVHCY-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H13NO/c1-5(4-8-3)6(2)7/h4,6H,7H2,1-3H3/b5-4+.
What are the key properties of (E)-4-methoxy-3-methylbut-3-en-2-amine?
(E)-4-methoxy-3-methylbut-3-en-2-amine has a molecular weight of 115.18 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methoxy-3-methylbut-3-en-2-amine is sourced from PubChem (CID 90453930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).