3-ethyl-6-[(E)-2-methylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane

C13H22N2 — CID 142326613

IUPAC3-ethyl-6-[(E)-2-methylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESC=C(/C=C/C)CN1C2CC1CN(CC)C2
InChIInChI=1S/C13H22N2/c1-4-6-11(3)8-15-12-7-13(15)10-14(5-2)9-12/h4,6,12-13H,3,5,7-10H2,1-2H3/b6-4+
InChIKeyDMABNHGNPNUOCT-GQCTYLIASA-N
MW206.33 g/mol
LogP1.90
Rot. Bonds4

About 3-ethyl-6-[(E)-2-methylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane

3-ethyl-6-[(E)-2-methylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 142326613) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-ethyl-6-[(E)-2-methylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-ethyl-6-[(E)-2-methylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID142326613
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name3-ethyl-6-[(E)-2-methylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESC=C(/C=C/C)CN1C2CC1CN(CC)C2
InChIInChI=1S/C13H22N2/c1-4-6-11(3)8-15-12-7-13(15)10-14(5-2)9-12/h4,6,12-13H,3,5,7-10H2,1-2H3/b6-4+
InChIKeyDMABNHGNPNUOCT-GQCTYLIASA-N
XLogP1.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(E)-2-methylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-ethyl-6-[(E)-2-methylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane (CID 142326613) is 3-ethyl-6-[(E)-2-methylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-ethyl-6-[(E)-2-methylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-ethyl-6-[(E)-2-methylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane is C=C(/C=C/C)CN1C2CC1CN(CC)C2.
What is the InChIKey of 3-ethyl-6-[(E)-2-methylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is DMABNHGNPNUOCT-GQCTYLIASA-N. The full InChI is InChI=1S/C13H22N2/c1-4-6-11(3)8-15-12-7-13(15)10-14(5-2)9-12/h4,6,12-13H,3,5,7-10H2,1-2H3/b6-4+.
What are the key properties of 3-ethyl-6-[(E)-2-methylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane?
3-ethyl-6-[(E)-2-methylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 206.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(E)-2-methylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 142326613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).