6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane

C12H23NO2 — CID 170385928

IUPAC6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane
SMILESCC(C)(C)OCCCN1C2COCC1C2
InChIInChI=1S/C12H23NO2/c1-12(2,3)15-6-4-5-13-10-7-11(13)9-14-8-10/h10-11H,4-9H2,1-3H3
InChIKeyJHSFWPKNLGINEI-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.66
Rot. Bonds4

About 6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane

6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane (PubChem CID 170385928) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane
PubChem CID170385928
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane
SMILESCC(C)(C)OCCCN1C2COCC1C2
InChIInChI=1S/C12H23NO2/c1-12(2,3)15-6-4-5-13-10-7-11(13)9-14-8-10/h10-11H,4-9H2,1-3H3
InChIKeyJHSFWPKNLGINEI-UHFFFAOYSA-N
XLogP1.66
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane
CID 170386004
(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane
CID 134335538
(1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane
CID 129150641
(1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane
CID 159331621
3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane
CID 139545749
N-methyl-N-[3-[(2-methylpropan-2-yl)oxy]propyl]oxetan-3-amine
CID 176757767
tert-butyl 4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carboxylate
CID 156856654
6-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-6-azaspiro[3.3]heptane
CID 176757671
8-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclobutyl]methyl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 170389859
9-[3-(4-fluorophenoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
CID 18918124
7-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-7-azaspiro[3.5]nonane
CID 176757500
1-ethyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]piperazine
CID 171447106

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane?
The IUPAC name of 6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane (CID 170385928) is 6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for 6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane is CC(C)(C)OCCCN1C2COCC1C2.
What is the InChIKey of 6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane?
The InChIKey is JHSFWPKNLGINEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-12(2,3)15-6-4-5-13-10-7-11(13)9-14-8-10/h10-11H,4-9H2,1-3H3.
What are the key properties of 6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane?
6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane has a molecular weight of 213.32 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 170385928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).