3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine

C11H21NO — CID 79324032

IUPAC3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine
SMILESCC(C)C(=CC1CCOCC1)CN
InChIInChI=1S/C11H21NO/c1-9(2)11(8-12)7-10-3-5-13-6-4-10/h7,9-10H,3-6,8,12H2,1-2H3
InChIKeyGSTGEGCSVISKST-UHFFFAOYSA-N
MW183.29 g/mol
LogP1.95
Rot. Bonds3

About 3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine

3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine (PubChem CID 79324032) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine
PubChem CID79324032
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine
SMILESCC(C)C(=CC1CCOCC1)CN
InChIInChI=1S/C11H21NO/c1-9(2)11(8-12)7-10-3-5-13-6-4-10/h7,9-10H,3-6,8,12H2,1-2H3
InChIKeyGSTGEGCSVISKST-UHFFFAOYSA-N
XLogP1.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine?
The IUPAC name of 3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine (CID 79324032) is 3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine.
What is the SMILES notation for 3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine?
The canonical SMILES for 3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine is CC(C)C(=CC1CCOCC1)CN.
What is the InChIKey of 3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine?
The InChIKey is GSTGEGCSVISKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-9(2)11(8-12)7-10-3-5-13-6-4-10/h7,9-10H,3-6,8,12H2,1-2H3.
What are the key properties of 3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine?
3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine has a molecular weight of 183.29 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(oxan-4-ylmethylidene)butan-1-amine is sourced from PubChem (CID 79324032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).