N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine

C10H17NO — CID 155702836

IUPACN-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine
SMILESCCCNCC1CC2C=CC1O2
InChIInChI=1S/C10H17NO/c1-2-5-11-7-8-6-9-3-4-10(8)12-9/h3-4,8-11H,2,5-7H2,1H3
InChIKeyIAXMCNDDECZKHX-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.33
Rot. Bonds4

About N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine

N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine (PubChem CID 155702836) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine
PubChem CID155702836
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC NameN-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine
SMILESCCCNCC1CC2C=CC1O2
InChIInChI=1S/C10H17NO/c1-2-5-11-7-8-6-9-3-4-10(8)12-9/h3-4,8-11H,2,5-7H2,1H3
InChIKeyIAXMCNDDECZKHX-UHFFFAOYSA-N
XLogP1.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine?
The IUPAC name of N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine (CID 155702836) is N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine.
What is the SMILES notation for N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine?
The canonical SMILES for N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine is CCCNCC1CC2C=CC1O2.
What is the InChIKey of N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine?
The InChIKey is IAXMCNDDECZKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-2-5-11-7-8-6-9-3-4-10(8)12-9/h3-4,8-11H,2,5-7H2,1H3.
What are the key properties of N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine?
N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine has a molecular weight of 167.25 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-oxabicyclo[2.2.1]hept-5-en-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 155702836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).