[3-[(Z)-prop-1-enyl]-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-yl]methanamine

C12H19NO — CID 126680323

IUPAC[3-[(Z)-prop-1-enyl]-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-yl]methanamine
SMILESC/C=C\C1C(CN)OC2CCC=CC21
InChIInChI=1S/C12H19NO/c1-2-5-9-10-6-3-4-7-11(10)14-12(9)8-13/h2-3,5-6,9-12H,4,7-8,13H2,1H3/b5-2-
InChIKeyPOKFQIPGNXHZIN-DJWKRKHSSA-N
MW193.29 g/mol
LogP1.87
Rot. Bonds2

About [3-[(Z)-prop-1-enyl]-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-yl]methanamine

[3-[(Z)-prop-1-enyl]-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-yl]methanamine (PubChem CID 126680323) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is [3-[(Z)-prop-1-enyl]-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[3-[(Z)-prop-1-enyl]-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-yl]methanamine
PubChem CID126680323
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name[3-[(Z)-prop-1-enyl]-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-yl]methanamine
SMILESC/C=C\C1C(CN)OC2CCC=CC21
InChIInChI=1S/C12H19NO/c1-2-5-9-10-6-3-4-7-11(10)14-12(9)8-13/h2-3,5-6,9-12H,4,7-8,13H2,1H3/b5-2-
InChIKeyPOKFQIPGNXHZIN-DJWKRKHSSA-N
XLogP1.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.87
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-[(Z)-prop-1-enyl]-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-yl]methanamine?
The IUPAC name of [3-[(Z)-prop-1-enyl]-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-yl]methanamine (CID 126680323) is [3-[(Z)-prop-1-enyl]-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [3-[(Z)-prop-1-enyl]-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [3-[(Z)-prop-1-enyl]-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-yl]methanamine is C/C=C\C1C(CN)OC2CCC=CC21.
What is the InChIKey of [3-[(Z)-prop-1-enyl]-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-yl]methanamine?
The InChIKey is POKFQIPGNXHZIN-DJWKRKHSSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-5-9-10-6-3-4-7-11(10)14-12(9)8-13/h2-3,5-6,9-12H,4,7-8,13H2,1H3/b5-2-.
What are the key properties of [3-[(Z)-prop-1-enyl]-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-yl]methanamine?
[3-[(Z)-prop-1-enyl]-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-yl]methanamine has a molecular weight of 193.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-prop-1-enyl]-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 126680323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).