N-(3,6-dihydro-2H-pyran-4-ylmethyl)but-3-yn-2-amine

C10H15NO — CID 131196717

IUPACN-(3,6-dihydro-2H-pyran-4-ylmethyl)but-3-yn-2-amine
SMILESC#CC(C)NCC1=CCOCC1
InChIInChI=1S/C10H15NO/c1-3-9(2)11-8-10-4-6-12-7-5-10/h1,4,9,11H,5-8H2,2H3
InChIKeyLKGYDUYZGXQBSH-UHFFFAOYSA-N
MW165.24 g/mol
LogP0.94
Rot. Bonds3

About N-(3,6-dihydro-2H-pyran-4-ylmethyl)but-3-yn-2-amine

N-(3,6-dihydro-2H-pyran-4-ylmethyl)but-3-yn-2-amine (PubChem CID 131196717) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyran-4-ylmethyl)but-3-yn-2-amine.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-4-ylmethyl)but-3-yn-2-amine
PubChem CID131196717
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC NameN-(3,6-dihydro-2H-pyran-4-ylmethyl)but-3-yn-2-amine
SMILESC#CC(C)NCC1=CCOCC1
InChIInChI=1S/C10H15NO/c1-3-9(2)11-8-10-4-6-12-7-5-10/h1,4,9,11H,5-8H2,2H3
InChIKeyLKGYDUYZGXQBSH-UHFFFAOYSA-N
XLogP0.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,6-dihydro-2H-pyran-4-ylmethyl)but-3-yn-2-amine?
The IUPAC name of N-(3,6-dihydro-2H-pyran-4-ylmethyl)but-3-yn-2-amine (CID 131196717) is N-(3,6-dihydro-2H-pyran-4-ylmethyl)but-3-yn-2-amine.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-4-ylmethyl)but-3-yn-2-amine?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-4-ylmethyl)but-3-yn-2-amine is C#CC(C)NCC1=CCOCC1.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-4-ylmethyl)but-3-yn-2-amine?
The InChIKey is LKGYDUYZGXQBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-3-9(2)11-8-10-4-6-12-7-5-10/h1,4,9,11H,5-8H2,2H3.
What are the key properties of N-(3,6-dihydro-2H-pyran-4-ylmethyl)but-3-yn-2-amine?
N-(3,6-dihydro-2H-pyran-4-ylmethyl)but-3-yn-2-amine has a molecular weight of 165.24 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dihydro-2H-pyran-4-ylmethyl)but-3-yn-2-amine is sourced from PubChem (CID 131196717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).