(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-methylbutan-1-amine

C11H19NO — CID 79329739

IUPAC(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-methylbutan-1-amine
SMILESCC/C(=C\C1CCC=CO1)CNC
InChIInChI=1S/C11H19NO/c1-3-10(9-12-2)8-11-6-4-5-7-13-11/h5,7-8,11-12H,3-4,6,9H2,1-2H3/b10-8+
InChIKeyMLMUWDSPUNFHOZ-CSKARUKUSA-N
MW181.28 g/mol
LogP2.23
Rot. Bonds4

About (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-methylbutan-1-amine

(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-methylbutan-1-amine (PubChem CID 79329739) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-methylbutan-1-amine.

Molecular Properties

Compound Name(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-methylbutan-1-amine
PubChem CID79329739
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-methylbutan-1-amine
SMILESCC/C(=C\C1CCC=CO1)CNC
InChIInChI=1S/C11H19NO/c1-3-10(9-12-2)8-11-6-4-5-7-13-11/h5,7-8,11-12H,3-4,6,9H2,1-2H3/b10-8+
InChIKeyMLMUWDSPUNFHOZ-CSKARUKUSA-N
XLogP2.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.23
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 (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-methylbutan-1-amine?
The IUPAC name of (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-methylbutan-1-amine (CID 79329739) is (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-methylbutan-1-amine.
What is the SMILES notation for (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-methylbutan-1-amine?
The canonical SMILES for (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-methylbutan-1-amine is CC/C(=C\C1CCC=CO1)CNC.
What is the InChIKey of (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-methylbutan-1-amine?
The InChIKey is MLMUWDSPUNFHOZ-CSKARUKUSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-10(9-12-2)8-11-6-4-5-7-13-11/h5,7-8,11-12H,3-4,6,9H2,1-2H3/b10-8+.
What are the key properties of (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-methylbutan-1-amine?
(2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-methylbutan-1-amine has a molecular weight of 181.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-N-methylbutan-1-amine is sourced from PubChem (CID 79329739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).