ethane;1-methyl-7-azabicyclo[4.1.0]heptane

C9H19N — CID 158205243

IUPACethane;1-methyl-7-azabicyclo[4.1.0]heptane
SMILESCC.CC12CCCCC1N2
InChIInChI=1S/C7H13N.C2H6/c1-7-5-3-2-4-6(7)8-7;1-2/h6,8H,2-5H2,1H3;1-2H3
InChIKeyGBKMIKZCHRQKGT-UHFFFAOYSA-N
MW141.26 g/mol
LogP2.32
Rot. Bonds

About ethane;1-methyl-7-azabicyclo[4.1.0]heptane

ethane;1-methyl-7-azabicyclo[4.1.0]heptane (PubChem CID 158205243) has the molecular formula C9H19N and a molecular weight of 141.26 g/mol. Its IUPAC name is ethane;1-methyl-7-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Nameethane;1-methyl-7-azabicyclo[4.1.0]heptane
PubChem CID158205243
Molecular FormulaC9H19N
Molecular Weight141.26 g/mol
Exact Mass141.15
IUPAC Nameethane;1-methyl-7-azabicyclo[4.1.0]heptane
SMILESCC.CC12CCCCC1N2
InChIInChI=1S/C7H13N.C2H6/c1-7-5-3-2-4-6(7)8-7;1-2/h6,8H,2-5H2,1H3;1-2H3
InChIKeyGBKMIKZCHRQKGT-UHFFFAOYSA-N
XLogP2.32
TPSA21.94 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4aS,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline
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(4aS,8aS)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-quinoline
CID 71362985
(2S,3aR,7aR)-2,3a-dimethyl-1,2,3,4,5,6,7,7a-octahydroindole
CID 70343594
1-methyl-9-azabicyclo[4.2.1]nonane
CID 15440314
7-azabicyclo[4.1.0]heptane-1-carbonitrile
CID 55299869
1-methyl-11-azabicyclo[6.2.1]undecane
CID 134467072
(1S,5R)-1,6,6-trimethyl-8-azabicyclo[3.2.1]octane
CID 71566800
(4aR,6aS,10aS,12aR)-5a,11a-dimethyl-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydroquinoxalino[2,3-b]quinoxaline
CID 15423024
cis-(1R,2R)-2-bromo-1-fluoro-1-methylcyclohexane
CID 14433718
7,7-difluoro-1-methylbicyclo[4.1.0]heptane
CID 14493670
1-fluoro-2-iodo-1-methylcyclohexane
CID 14950746
ethane;1-methyl-7-thiabicyclo[4.1.0]heptane
CID 90750161

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-7-azabicyclo[4.1.0]heptane?
The IUPAC name of ethane;1-methyl-7-azabicyclo[4.1.0]heptane (CID 158205243) is ethane;1-methyl-7-azabicyclo[4.1.0]heptane.
What is the SMILES notation for ethane;1-methyl-7-azabicyclo[4.1.0]heptane?
The canonical SMILES for ethane;1-methyl-7-azabicyclo[4.1.0]heptane is CC.CC12CCCCC1N2.
What is the InChIKey of ethane;1-methyl-7-azabicyclo[4.1.0]heptane?
The InChIKey is GBKMIKZCHRQKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C2H6/c1-7-5-3-2-4-6(7)8-7;1-2/h6,8H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;1-methyl-7-azabicyclo[4.1.0]heptane?
ethane;1-methyl-7-azabicyclo[4.1.0]heptane has a molecular weight of 141.26 g/mol, XLogP of 2.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-7-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 158205243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).