3-methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane

C9H16N2 — CID 170042970

IUPAC3-methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane
SMILESC=CCN1C2CC1CN(C)C2
InChIInChI=1S/C9H16N2/c1-3-4-11-8-5-9(11)7-10(2)6-8/h3,8-9H,1,4-7H2,2H3
InChIKeyROHZPBNVVZGRIZ-UHFFFAOYSA-N
MW152.24 g/mol
LogP0.56
Rot. Bonds2

About 3-methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane

3-methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 170042970) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID170042970
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name3-methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane
SMILESC=CCN1C2CC1CN(C)C2
InChIInChI=1S/C9H16N2/c1-3-4-11-8-5-9(11)7-10(2)6-8/h3,8-9H,1,4-7H2,2H3
InChIKeyROHZPBNVVZGRIZ-UHFFFAOYSA-N
XLogP0.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 50.56
H-Bond Donors ≤ 50
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-methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane (CID 170042970) is 3-methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane is C=CCN1C2CC1CN(C)C2.
What is the InChIKey of 3-methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is ROHZPBNVVZGRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-3-4-11-8-5-9(11)7-10(2)6-8/h3,8-9H,1,4-7H2,2H3.
What are the key properties of 3-methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane?
3-methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 152.24 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 170042970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).