(1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane

C10H20N2 — CID 89165745

IUPAC(1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)CCN1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C10H20N2/c1-8(2)3-4-12-7-9-5-10(12)6-11-9/h8-11H,3-7H2,1-2H3/t9-,10-/m0/s1
InChIKeySPTMYSGPFGOHKS-UWVGGRQHSA-N
MW168.28 g/mol
LogP1.08
Rot. Bonds3

About (1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 89165745) has the molecular formula C10H20N2 and a molecular weight of 168.28 g/mol. Its IUPAC name is (1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID89165745
Molecular FormulaC10H20N2
Molecular Weight168.28 g/mol
Exact Mass168.16
IUPAC Name(1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)CCN1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C10H20N2/c1-8(2)3-4-12-7-9-5-10(12)6-11-9/h8-11H,3-7H2,1-2H3/t9-,10-/m0/s1
InChIKeySPTMYSGPFGOHKS-UWVGGRQHSA-N
XLogP1.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane (CID 89165745) is (1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane is CC(C)CCN1C[C@@H]2C[C@H]1CN2.
What is the InChIKey of (1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is SPTMYSGPFGOHKS-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H20N2/c1-8(2)3-4-12-7-9-5-10(12)6-11-9/h8-11H,3-7H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 168.28 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(3-methylbutyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 89165745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).