N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylbutan-1-amine

C11H21NO — CID 115741746

IUPACN-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylbutan-1-amine
SMILESCC(C)CCNCC1=CCCOC1
InChIInChI=1S/C11H21NO/c1-10(2)5-6-12-8-11-4-3-7-13-9-11/h4,10,12H,3,5-9H2,1-2H3
InChIKeyJZWPAGWLYZYTDC-UHFFFAOYSA-N
MW183.29 g/mol
LogP1.97
Rot. Bonds5

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

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylbutan-1-amine (PubChem CID 115741746) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylbutan-1-amine
PubChem CID115741746
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylbutan-1-amine
SMILESCC(C)CCNCC1=CCCOC1
InChIInChI=1S/C11H21NO/c1-10(2)5-6-12-8-11-4-3-7-13-9-11/h4,10,12H,3,5-9H2,1-2H3
InChIKeyJZWPAGWLYZYTDC-UHFFFAOYSA-N
XLogP1.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-3-methylbutan-1-amine?
The IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylbutan-1-amine (CID 115741746) is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylbutan-1-amine.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylbutan-1-amine?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylbutan-1-amine is CC(C)CCNCC1=CCCOC1.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylbutan-1-amine?
The InChIKey is JZWPAGWLYZYTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-10(2)5-6-12-8-11-4-3-7-13-9-11/h4,10,12H,3,5-9H2,1-2H3.
What are the key properties of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylbutan-1-amine?
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-methylbutan-1-amine has a molecular weight of 183.29 g/mol, XLogP of 1.97, 5 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-5-ylmethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 115741746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).