3-methylidene-1-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-1-amine

C12H21NO — CID 66039718

IUPAC3-methylidene-1-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-1-amine
SMILESC=C(CC)CC(N)C1CC2CCC1O2
InChIInChI=1S/C12H21NO/c1-3-8(2)6-11(13)10-7-9-4-5-12(10)14-9/h9-12H,2-7,13H2,1H3
InChIKeyCISXMMSARWLEQO-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.24
Rot. Bonds4

About 3-methylidene-1-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-1-amine

3-methylidene-1-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-1-amine (PubChem CID 66039718) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-methylidene-1-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-1-amine.

Molecular Properties

Compound Name3-methylidene-1-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-1-amine
PubChem CID66039718
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-methylidene-1-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-1-amine
SMILESC=C(CC)CC(N)C1CC2CCC1O2
InChIInChI=1S/C12H21NO/c1-3-8(2)6-11(13)10-7-9-4-5-12(10)14-9/h9-12H,2-7,13H2,1H3
InChIKeyCISXMMSARWLEQO-UHFFFAOYSA-N
XLogP2.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-1-amine?
The IUPAC name of 3-methylidene-1-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-1-amine (CID 66039718) is 3-methylidene-1-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-1-amine.
What is the SMILES notation for 3-methylidene-1-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-1-amine?
The canonical SMILES for 3-methylidene-1-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-1-amine is C=C(CC)CC(N)C1CC2CCC1O2.
What is the InChIKey of 3-methylidene-1-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-1-amine?
The InChIKey is CISXMMSARWLEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-8(2)6-11(13)10-7-9-4-5-12(10)14-9/h9-12H,2-7,13H2,1H3.
What are the key properties of 3-methylidene-1-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-1-amine?
3-methylidene-1-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-1-amine is sourced from PubChem (CID 66039718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).