1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol

C13H23NO2 — CID 20649869

IUPAC1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol
SMILESCCCCC(O)CNCC1CC2C=CC1O2
InChIInChI=1S/C13H23NO2/c1-2-3-4-11(15)9-14-8-10-7-12-5-6-13(10)16-12/h5-6,10-15H,2-4,7-9H2,1H3
InChIKeyFTWLRYIHYLINBA-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.47
Rot. Bonds7

About 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol

1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol (PubChem CID 20649869) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol
PubChem CID20649869
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol
SMILESCCCCC(O)CNCC1CC2C=CC1O2
InChIInChI=1S/C13H23NO2/c1-2-3-4-11(15)9-14-8-10-7-12-5-6-13(10)16-12/h5-6,10-15H,2-4,7-9H2,1H3
InChIKeyFTWLRYIHYLINBA-UHFFFAOYSA-N
XLogP1.47
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(7-Oxabicyclo[2.2.1]hept-5-en-2-ylamino)hexan-2-ol
CID 20649867
2-(7-Oxabicyclo[2.2.1]hept-5-en-2-ylamino)hexan-1-ol
CID 20649901
2-(7-Oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-1-ol
CID 20649906
N-methyl-1-(3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)methanamine
CID 20679330
molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine
CID 155702835
ethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine
CID 163239247
2-methyl-N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine
CID 167286429
N-[[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide
CID 11041702
N-[[3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl]acetamide
CID 85377521
3-[(Cyclohex-3-en-1-ylmethylamino)methyl]-2-methyloxolan-3-ol
CID 107268317
1-cyclopentyl-2-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethanol
CID 115742103
2-(Cyclohex-3-en-1-ylmethylamino)-1-(oxolan-3-yl)ethanol
CID 115756897

Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol (CID 20649869) is 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol is CCCCC(O)CNCC1CC2C=CC1O2.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol?
The InChIKey is FTWLRYIHYLINBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-2-3-4-11(15)9-14-8-10-7-12-5-6-13(10)16-12/h5-6,10-15H,2-4,7-9H2,1H3.
What are the key properties of 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol?
1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol has a molecular weight of 225.33 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol is sourced from PubChem (CID 20649869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).