ethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine

C11H23NO — CID 163239247

IUPACethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine
SMILESCC.CCNCC1CC2C=CC1O2.[H][H]
InChIInChI=1S/C9H15NO.C2H6.H2/c1-2-10-6-7-5-8-3-4-9(7)11-8;1-2;/h3-4,7-10H,2,5-6H2,1H3;1-2H3;1H
InChIKeyQTIVDRHLGDXQCA-UHFFFAOYSA-N
MW185.31 g/mol
LogP2.21
Rot. Bonds3

About ethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine

ethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine (PubChem CID 163239247) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is ethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine.

Molecular Properties

Compound Nameethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine
PubChem CID163239247
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Nameethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine
SMILESCC.CCNCC1CC2C=CC1O2.[H][H]
InChIInChI=1S/C9H15NO.C2H6.H2/c1-2-10-6-7-5-8-3-4-9(7)11-8;1-2;/h3-4,7-10H,2,5-6H2,1H3;1-2H3;1H
InChIKeyQTIVDRHLGDXQCA-UHFFFAOYSA-N
XLogP2.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

rac-1-((1R,2S,4R)-7-oxabicyclo(2.2.1)hept-5-en-2-yl)methanamine
CID 129370300
(E)-N-[3-(1-fluorocyclopropyl)propyl]-5-[(3S)-3,4,5-trimethyloxolan-2-yl]pent-4-en-1-amine
CID 166995825
(E)-N-[(3-ethyl-3-fluorocyclobutyl)methyl]-5-(5-methyloxolan-2-yl)pent-4-en-1-amine
CID 166995960
1-(7-Oxabicyclo[2.2.1]hept-5-en-2-ylmethylamino)hexan-2-ol
CID 20649869
1-Butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)thiourea
CID 20649881
1-Butyl-3-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)urea
CID 20649882
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
7-Oxabicyclo[2.2.1]hept-5-en-2-ylmethanamine
CID 55285099
[(1S,2R,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanamine
CID 55288757
[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methanamine
CID 55288758
10-Oxa-4-azatricyclo[5.2.1.0,2,6]dec-8-ene
CID 90412226

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine?
The IUPAC name of ethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine (CID 163239247) is ethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine.
What is the SMILES notation for ethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine?
The canonical SMILES for ethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine is CC.CCNCC1CC2C=CC1O2.[H][H].
What is the InChIKey of ethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine?
The InChIKey is QTIVDRHLGDXQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO.C2H6.H2/c1-2-10-6-7-5-8-3-4-9(7)11-8;1-2;/h3-4,7-10H,2,5-6H2,1H3;1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine?
ethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine has a molecular weight of 185.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)ethanamine is sourced from PubChem (CID 163239247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).