(1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane

C11H22N2 — CID 129035492

IUPAC(1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCCC(C)(C)N1C[C@@H]2C[C@H]1CN2C
InChIInChI=1S/C11H22N2/c1-5-11(2,3)13-8-9-6-10(13)7-12(9)4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyCJACHGJAXLKSFM-UWVGGRQHSA-N
MW182.31 g/mol
LogP1.56
Rot. Bonds2

About (1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 129035492) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is (1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID129035492
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name(1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCCC(C)(C)N1C[C@@H]2C[C@H]1CN2C
InChIInChI=1S/C11H22N2/c1-5-11(2,3)13-8-9-6-10(13)7-12(9)4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyCJACHGJAXLKSFM-UWVGGRQHSA-N
XLogP1.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 160727346
2-methyl-5-(2-methyl-4-phenylhexan-2-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 90757817
1-methyl-2-[2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propan-2-yl]hydrazine
CID 170387976
2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
CID 161246587
2-[(1S,4S)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 176615945
(1S,4S)-2,5-dipropyl-2,5-diazabicyclo[2.2.1]heptane
CID 146942444
(1R,4R)-2-(2-methoxyethyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 164971372
ethane;1-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butan-1-one
CID 177160887
(1R,4R)-2-tert-butyl-5-(2,2-dimethylpropyl)-2,5-diazabicyclo[2.2.1]heptane
CID 59783677
2-[5-(3-methylhexan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid
CID 166650419
3-methyl-2-(2-methylbutan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931346
2-(2-methylbutan-2-yl)-2-azabicyclo[2.2.1]heptan-6-amine
CID 155370671

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane (CID 129035492) is (1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane is CCC(C)(C)N1C[C@@H]2C[C@H]1CN2C.
What is the InChIKey of (1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is CJACHGJAXLKSFM-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H22N2/c1-5-11(2,3)13-8-9-6-10(13)7-12(9)4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of (1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 182.31 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-methyl-5-(2-methylbutan-2-yl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 129035492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).