8-(2-Iodopropan-2-yl)-3-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane

C12H21IN2 — CID 170184622

IUPAC8-(2-iodopropan-2-yl)-3-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(=C)N1CC2CCC(C1)N2C(C)(C)I
InChIInChI=1S/C12H21IN2/c1-9(2)14-7-10-5-6-11(8-14)15(10)12(3,4)13/h10-11H,1,5-8H2,2-4H3
InChIKeyBMEYRSIKHNXKOW-UHFFFAOYSA-N
MW320.21 g/mol
LogP3.10
Rot. Bonds2

About 8-(2-Iodopropan-2-yl)-3-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane

8-(2-Iodopropan-2-yl)-3-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 170184622) has the molecular formula C12H21IN2 and a molecular weight of 320.21 g/mol. Its IUPAC name is 8-(2-iodopropan-2-yl)-3-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(2-Iodopropan-2-yl)-3-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane
PubChem CID170184622
Molecular FormulaC12H21IN2
Molecular Weight320.21 g/mol
Exact Mass320.07
IUPAC Name8-(2-iodopropan-2-yl)-3-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(=C)N1CC2CCC(C1)N2C(C)(C)I
InChIInChI=1S/C12H21IN2/c1-9(2)14-7-10-5-6-11(8-14)15(10)12(3,4)13/h10-11H,1,5-8H2,2-4H3
InChIKeyBMEYRSIKHNXKOW-UHFFFAOYSA-N
XLogP3.10
TPSA6.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity261

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-Iodopropan-2-yl)-3-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 8-(2-Iodopropan-2-yl)-3-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane (CID 170184622) is 8-(2-iodopropan-2-yl)-3-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(2-Iodopropan-2-yl)-3-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 8-(2-Iodopropan-2-yl)-3-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane is CC(=C)N1CC2CCC(C1)N2C(C)(C)I.
What is the InChIKey of 8-(2-Iodopropan-2-yl)-3-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is BMEYRSIKHNXKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IN2/c1-9(2)14-7-10-5-6-11(8-14)15(10)12(3,4)13/h10-11H,1,5-8H2,2-4H3.
What are the key properties of 8-(2-Iodopropan-2-yl)-3-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane?
8-(2-Iodopropan-2-yl)-3-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 320.21 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-Iodopropan-2-yl)-3-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 170184622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).