1-methoxy-3-methylbutan-1-amine

C6H15NO — CID 87312681

IUPAC1-methoxy-3-methylbutan-1-amine
SMILESCOC(N)CC(C)C
InChIInChI=1S/C6H15NO/c1-5(2)4-6(7)8-3/h5-6H,4,7H2,1-3H3
InChIKeyBWIXFEJZQGFYPE-UHFFFAOYSA-N
MW117.19 g/mol
LogP0.96
Rot. Bonds3

About 1-methoxy-3-methylbutan-1-amine

1-methoxy-3-methylbutan-1-amine (PubChem CID 87312681) has the molecular formula C6H15NO and a molecular weight of 117.19 g/mol. Its IUPAC name is 1-methoxy-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-methoxy-3-methylbutan-1-amine
PubChem CID87312681
Molecular FormulaC6H15NO
Molecular Weight117.19 g/mol
Exact Mass117.12
IUPAC Name1-methoxy-3-methylbutan-1-amine
SMILESCOC(N)CC(C)C
InChIInChI=1S/C6H15NO/c1-5(2)4-6(7)8-3/h5-6H,4,7H2,1-3H3
InChIKeyBWIXFEJZQGFYPE-UHFFFAOYSA-N
XLogP0.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.19
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methylbutan-1-amine?
The IUPAC name of 1-methoxy-3-methylbutan-1-amine (CID 87312681) is 1-methoxy-3-methylbutan-1-amine.
What is the SMILES notation for 1-methoxy-3-methylbutan-1-amine?
The canonical SMILES for 1-methoxy-3-methylbutan-1-amine is COC(N)CC(C)C.
What is the InChIKey of 1-methoxy-3-methylbutan-1-amine?
The InChIKey is BWIXFEJZQGFYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO/c1-5(2)4-6(7)8-3/h5-6H,4,7H2,1-3H3.
What are the key properties of 1-methoxy-3-methylbutan-1-amine?
1-methoxy-3-methylbutan-1-amine has a molecular weight of 117.19 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methylbutan-1-amine is sourced from PubChem (CID 87312681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).