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

C7H14N2 — CID 177181824

IUPAC(1S,4S)-2,3-dimethyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC1[C@@H]2C[C@@H](CN2)N1C
InChIInChI=1S/C7H14N2/c1-5-7-3-6(4-8-7)9(5)2/h5-8H,3-4H2,1-2H3/t5?,6-,7-/m0/s1
InChIKeyHSROSNFSENGBPL-BYRXKDITSA-N
MW126.20 g/mol
LogP0.05
Rot. Bonds

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

(1S,4S)-2,3-dimethyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 177181824) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is (1S,4S)-2,3-dimethyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2,3-dimethyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID177181824
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Name(1S,4S)-2,3-dimethyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC1[C@@H]2C[C@@H](CN2)N1C
InChIInChI=1S/C7H14N2/c1-5-7-3-6(4-8-7)9(5)2/h5-8H,3-4H2,1-2H3/t5?,6-,7-/m0/s1
InChIKeyHSROSNFSENGBPL-BYRXKDITSA-N
XLogP0.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 146177033
(4S)-2,3-dimethyl-2-azabicyclo[2.2.1]heptane
CID 129108201
(5R)-6-fluoro-8-methyl-3,8-diazabicyclo[3.2.1]octane
CID 176714376
(2R)-1,2,3-trimethylaziridine
CID 154470039
1,2,5,7-tetramethyl-1,4-diazepane
CID 22088644
3-(5-cyclopropyl-2-methylpiperazin-1-yl)-9-methyl-9-azabicyclo[3.3.1]nonane
CID 65470919
(1R,4S)-5-methyl-2-azabicyclo[2.1.1]hexane
CID 168742834
(1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
CID 66776606
1,2,3,4,5,6,7,8,9,10,11,12-dodecamethyl-1,4,7,10-tetrazacyclododecane
CID 58816940
(1S,4S)-2-azabicyclo[2.1.0]pentane
CID 29082085
(1R,4R)-2-azabicyclo[2.1.0]pentane
CID 29082087
7-methyl-2,5-diazabicyclo[2.2.2]octane
CID 170189003

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2,3-dimethyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2,3-dimethyl-2,5-diazabicyclo[2.2.1]heptane (CID 177181824) is (1S,4S)-2,3-dimethyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2,3-dimethyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2,3-dimethyl-2,5-diazabicyclo[2.2.1]heptane is CC1[C@@H]2C[C@@H](CN2)N1C.
What is the InChIKey of (1S,4S)-2,3-dimethyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is HSROSNFSENGBPL-BYRXKDITSA-N. The full InChI is InChI=1S/C7H14N2/c1-5-7-3-6(4-8-7)9(5)2/h5-8H,3-4H2,1-2H3/t5?,6-,7-/m0/s1.
What are the key properties of (1S,4S)-2,3-dimethyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2,3-dimethyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 126.20 g/mol, XLogP of 0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2,3-dimethyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 177181824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).