(1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane

C9H18N2 — CID 57354289

IUPAC(1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)CN1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C9H18N2/c1-7(2)5-11-6-8-3-9(11)4-10-8/h7-10H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyJIRUDBXQVKFUSL-IUCAKERBSA-N
MW154.26 g/mol
LogP0.69
Rot. Bonds2

About (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 57354289) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID57354289
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name(1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)CN1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C9H18N2/c1-7(2)5-11-6-8-3-9(11)4-10-8/h7-10H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyJIRUDBXQVKFUSL-IUCAKERBSA-N
XLogP0.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane (CID 57354289) is (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane is CC(C)CN1C[C@@H]2C[C@H]1CN2.
What is the InChIKey of (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is JIRUDBXQVKFUSL-IUCAKERBSA-N. The full InChI is InChI=1S/C9H18N2/c1-7(2)5-11-6-8-3-9(11)4-10-8/h7-10H,3-6H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 154.26 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 57354289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).