N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine

C13H25NO2 — CID 104624980

IUPACN-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine
SMILESCOCCC(C)(C)CNCC1=CCCOC1
InChIInChI=1S/C13H25NO2/c1-13(2,6-8-15-3)11-14-9-12-5-4-7-16-10-12/h5,14H,4,6-11H2,1-3H3
InChIKeyWIWHKOLOWSGUMC-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.99
Rot. Bonds7

About N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine (PubChem CID 104624980) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine
PubChem CID104624980
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine
SMILESCOCCC(C)(C)CNCC1=CCCOC1
InChIInChI=1S/C13H25NO2/c1-13(2,6-8-15-3)11-14-9-12-5-4-7-16-10-12/h5,14H,4,6-11H2,1-3H3
InChIKeyWIWHKOLOWSGUMC-UHFFFAOYSA-N
XLogP1.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine?
The IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine (CID 104624980) is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine is COCCC(C)(C)CNCC1=CCCOC1.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine?
The InChIKey is WIWHKOLOWSGUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-13(2,6-8-15-3)11-14-9-12-5-4-7-16-10-12/h5,14H,4,6-11H2,1-3H3.
What are the key properties of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine?
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine has a molecular weight of 227.35 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 104624980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).