N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxolan-2-yl)ethanamine

C12H21NO2 — CID 115674380

IUPACN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxolan-2-yl)ethanamine
SMILESC1=C(CNCCC2CCCO2)COCC1
InChIInChI=1S/C12H21NO2/c1-3-11(10-14-7-1)9-13-6-5-12-4-2-8-15-12/h3,12-13H,1-2,4-10H2
InChIKeyHACYTRKEAIAZSA-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.49
Rot. Bonds5

About N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxolan-2-yl)ethanamine

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxolan-2-yl)ethanamine (PubChem CID 115674380) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxolan-2-yl)ethanamine
PubChem CID115674380
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxolan-2-yl)ethanamine
SMILESC1=C(CNCCC2CCCO2)COCC1
InChIInChI=1S/C12H21NO2/c1-3-11(10-14-7-1)9-13-6-5-12-4-2-8-15-12/h3,12-13H,1-2,4-10H2
InChIKeyHACYTRKEAIAZSA-UHFFFAOYSA-N
XLogP1.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methyl-3,6-dihydro-2H-pyran-6-yl)methyl]-2,5-dihydro-1H-pyrrole
CID 167165142
4-(Oxolan-2-ylmethylidene)piperidine
CID 79879663
3-[2-(Oxolan-2-yl)ethylidene]piperidine
CID 79879668
(3E)-3-(oxolan-2-ylmethylidene)piperidine
CID 79880294
(2Z)-2-(oxolan-2-ylmethylidene)-N-propylbutan-1-amine
CID 82836809
(2Z)-N-ethyl-2-(oxolan-2-ylmethylidene)butan-1-amine
CID 82838509
(2E)-N-ethyl-2-[(5-methyloxolan-2-yl)methylidene]butan-1-amine
CID 82838944
(2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propylbutan-1-amine
CID 82838945
(2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-propan-2-ylbutan-1-amine
CID 82839105
(2E)-N-tert-butyl-2-[(5-methyloxolan-2-yl)methylidene]butan-1-amine
CID 82839273
(2E)-2-[(5-methyloxolan-2-yl)methylidene]-N-(2-methylpropyl)butan-1-amine
CID 82839274
(2E)-N-(2-methoxyethyl)-2-[(5-methyloxolan-2-yl)methylidene]butan-1-amine
CID 82839427

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxolan-2-yl)ethanamine?
The IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxolan-2-yl)ethanamine (CID 115674380) is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxolan-2-yl)ethanamine is C1=C(CNCCC2CCCO2)COCC1.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxolan-2-yl)ethanamine?
The InChIKey is HACYTRKEAIAZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-11(10-14-7-1)9-13-6-5-12-4-2-8-15-12/h3,12-13H,1-2,4-10H2.
What are the key properties of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxolan-2-yl)ethanamine?
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(oxolan-2-yl)ethanamine has a molecular weight of 211.30 g/mol, XLogP of 1.49, 5 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)-2-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 115674380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).