3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane

C13H25N — CID 154672226

IUPAC3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane
SMILESCCC(C)C1CC2CC(C1)N2C(C)C
InChIInChI=1S/C13H25N/c1-5-10(4)11-6-12-8-13(7-11)14(12)9(2)3/h9-13H,5-8H2,1-4H3
InChIKeyKMCONLYDRIKHRE-UHFFFAOYSA-N
MW195.35 g/mol
LogP3.29
Rot. Bonds3

About 3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane

3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane (PubChem CID 154672226) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is 3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane
PubChem CID154672226
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane
SMILESCCC(C)C1CC2CC(C1)N2C(C)C
InChIInChI=1S/C13H25N/c1-5-10(4)11-6-12-8-13(7-11)14(12)9(2)3/h9-13H,5-8H2,1-4H3
InChIKeyKMCONLYDRIKHRE-UHFFFAOYSA-N
XLogP3.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane (CID 154672226) is 3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane is CCC(C)C1CC2CC(C1)N2C(C)C.
What is the InChIKey of 3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane?
The InChIKey is KMCONLYDRIKHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N/c1-5-10(4)11-6-12-8-13(7-11)14(12)9(2)3/h9-13H,5-8H2,1-4H3.
What are the key properties of 3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane?
3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane has a molecular weight of 195.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-propan-2-yl-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 154672226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).