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

C12H23NO — CID 115742022

IUPACN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine
SMILESCCC(CC)CNCC1=CCCOC1
InChIInChI=1S/C12H23NO/c1-3-11(4-2)8-13-9-12-6-5-7-14-10-12/h6,11,13H,3-5,7-10H2,1-2H3
InChIKeyLHOMBCUSFIWMAS-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.36
Rot. Bonds6

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

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine (PubChem CID 115742022) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine
PubChem CID115742022
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine
SMILESCCC(CC)CNCC1=CCCOC1
InChIInChI=1S/C12H23NO/c1-3-11(4-2)8-13-9-12-6-5-7-14-10-12/h6,11,13H,3-5,7-10H2,1-2H3
InChIKeyLHOMBCUSFIWMAS-UHFFFAOYSA-N
XLogP2.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.36
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-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine?
The IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine (CID 115742022) is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine is CCC(CC)CNCC1=CCCOC1.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine?
The InChIKey is LHOMBCUSFIWMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-11(4-2)8-13-9-12-6-5-7-14-10-12/h6,11,13H,3-5,7-10H2,1-2H3.
What are the key properties of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine?
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine has a molecular weight of 197.32 g/mol, XLogP of 2.36, 6 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)-2-ethylbutan-1-amine is sourced from PubChem (CID 115742022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).