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

C15H27NO — CID 113247522

IUPACN-tert-butyl-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine
SMILESCC(C)C(=CC1CCC=CO1)CNC(C)(C)C
InChIInChI=1S/C15H27NO/c1-12(2)13(11-16-15(3,4)5)10-14-8-6-7-9-17-14/h7,9-10,12,14,16H,6,8,11H2,1-5H3
InChIKeyAZQFIBRSDDUNMU-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.65
Rot. Bonds4

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

N-tert-butyl-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine (PubChem CID 113247522) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is N-tert-butyl-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine
PubChem CID113247522
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC NameN-tert-butyl-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine
SMILESCC(C)C(=CC1CCC=CO1)CNC(C)(C)C
InChIInChI=1S/C15H27NO/c1-12(2)13(11-16-15(3,4)5)10-14-8-6-7-9-17-14/h7,9-10,12,14,16H,6,8,11H2,1-5H3
InChIKeyAZQFIBRSDDUNMU-UHFFFAOYSA-N
XLogP3.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.65
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 N-tert-butyl-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine?
The IUPAC name of N-tert-butyl-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine (CID 113247522) is N-tert-butyl-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine.
What is the SMILES notation for N-tert-butyl-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine?
The canonical SMILES for N-tert-butyl-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine is CC(C)C(=CC1CCC=CO1)CNC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine?
The InChIKey is AZQFIBRSDDUNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-12(2)13(11-16-15(3,4)5)10-14-8-6-7-9-17-14/h7,9-10,12,14,16H,6,8,11H2,1-5H3.
What are the key properties of N-tert-butyl-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine?
N-tert-butyl-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine has a molecular weight of 237.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3,4-dihydro-2H-pyran-2-ylmethylidene)-3-methylbutan-1-amine is sourced from PubChem (CID 113247522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).