1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine

C15H25NO — CID 113374314

IUPAC1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine
SMILESC#CCCCC(NCCC)C1CC2CCC1O2
InChIInChI=1S/C15H25NO/c1-3-5-6-7-14(16-10-4-2)13-11-12-8-9-15(13)17-12/h1,12-16H,4-11H2,2H3
InChIKeyAXWONICZESRAHS-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.73
Rot. Bonds7

About 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine

1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine (PubChem CID 113374314) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine
PubChem CID113374314
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine
SMILESC#CCCCC(NCCC)C1CC2CCC1O2
InChIInChI=1S/C15H25NO/c1-3-5-6-7-14(16-10-4-2)13-11-12-8-9-15(13)17-12/h1,12-16H,4-11H2,2H3
InChIKeyAXWONICZESRAHS-UHFFFAOYSA-N
XLogP2.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-cyclobutyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]propan-1-amine
CID 65458611
1-(2-adamantyl)-N-propylhex-5-yn-1-amine
CID 105033843
N-[2-(5-chloro-2-fluorophenyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]propan-1-amine
CID 103048687
N-propyl-1-[3-(trifluoromethyl)cyclohexyl]hex-5-yn-1-amine
CID 105179553
4-methoxy-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine
CID 115626673
N-ethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(oxolan-2-yl)propan-1-amine
CID 65164618
1-(5-methyloxolan-3-yl)-N-propylpent-4-yn-1-amine
CID 115859664
N-ethyl-2-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-amine
CID 79179487
1-(4-ethylcyclohexyl)-N-propylpent-4-yn-1-amine
CID 65395607
1-(1-methylcyclopentyl)-N-propylhex-5-yn-1-amine
CID 105034027
N-ethyl-1-[2-(trifluoromethyl)cyclohexyl]hex-5-yn-1-amine
CID 105179551
1-(2-methylcyclopropyl)-N-propylundecan-1-amine
CID 65419339

Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine (CID 113374314) is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine is C#CCCCC(NCCC)C1CC2CCC1O2.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine?
The InChIKey is AXWONICZESRAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-3-5-6-7-14(16-10-4-2)13-11-12-8-9-15(13)17-12/h1,12-16H,4-11H2,2H3.
What are the key properties of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine?
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine has a molecular weight of 235.37 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propylhex-5-yn-1-amine is sourced from PubChem (CID 113374314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).