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

C11H19NO — CID 115278059

IUPAC2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine
SMILESCC(C)C(=CC1CCC=CO1)CN
InChIInChI=1S/C11H19NO/c1-9(2)10(8-12)7-11-5-3-4-6-13-11/h4,6-7,9,11H,3,5,8,12H2,1-2H3
InChIKeyVUQSNSKQQHFRQH-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.22
Rot. Bonds3

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

2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine (PubChem CID 115278059) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine
PubChem CID115278059
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine
SMILESCC(C)C(=CC1CCC=CO1)CN
InChIInChI=1S/C11H19NO/c1-9(2)10(8-12)7-11-5-3-4-6-13-11/h4,6-7,9,11H,3,5,8,12H2,1-2H3
InChIKeyVUQSNSKQQHFRQH-UHFFFAOYSA-N
XLogP2.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.22
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 2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine?
The IUPAC name of 2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine (CID 115278059) is 2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine.
What is the SMILES notation for 2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine?
The canonical SMILES for 2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine is CC(C)C(=CC1CCC=CO1)CN.
What is the InChIKey of 2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine?
The InChIKey is VUQSNSKQQHFRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-9(2)10(8-12)7-11-5-3-4-6-13-11/h4,6-7,9,11H,3,5,8,12H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine?
2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine has a molecular weight of 181.28 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine is sourced from PubChem (CID 115278059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).