4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine

C12H21NO — CID 177319858

IUPAC4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine
SMILESCNCCCCC1C=C(C)C=C(C)O1
InChIInChI=1S/C12H21NO/c1-10-8-11(2)14-12(9-10)6-4-5-7-13-3/h8-9,12-13H,4-7H2,1-3H3
InChIKeyLUUOXZDLKRUXCE-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.62
Rot. Bonds5

About 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine

4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine (PubChem CID 177319858) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine
PubChem CID177319858
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine
SMILESCNCCCCC1C=C(C)C=C(C)O1
InChIInChI=1S/C12H21NO/c1-10-8-11(2)14-12(9-10)6-4-5-7-13-3/h8-9,12-13H,4-7H2,1-3H3
InChIKeyLUUOXZDLKRUXCE-UHFFFAOYSA-N
XLogP2.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine?
The IUPAC name of 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine (CID 177319858) is 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine.
What is the SMILES notation for 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine?
The canonical SMILES for 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine is CNCCCCC1C=C(C)C=C(C)O1.
What is the InChIKey of 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine?
The InChIKey is LUUOXZDLKRUXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10-8-11(2)14-12(9-10)6-4-5-7-13-3/h8-9,12-13H,4-7H2,1-3H3.
What are the key properties of 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine?
4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine is sourced from PubChem (CID 177319858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).