ethane;methane;2-methyl-3,4,5,6-tetrahydro-2H-azepine

C12H29N — CID 156845706

IUPACethane;methane;2-methyl-3,4,5,6-tetrahydro-2H-azepine
SMILESC.CC.CC.CC1CCCCC=N1
InChIInChI=1S/C7H13N.2C2H6.CH4/c1-7-5-3-2-4-6-8-7;2*1-2;/h6-7H,2-5H2,1H3;2*1-2H3;1H4
InChIKeyFVRGEKHZCVSQMP-UHFFFAOYSA-N
MW187.37 g/mol
LogP4.71
Rot. Bonds

About ethane;methane;2-methyl-3,4,5,6-tetrahydro-2H-azepine

ethane;methane;2-methyl-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 156845706) has the molecular formula C12H29N and a molecular weight of 187.37 g/mol. Its IUPAC name is ethane;methane;2-methyl-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Nameethane;methane;2-methyl-3,4,5,6-tetrahydro-2H-azepine
PubChem CID156845706
Molecular FormulaC12H29N
Molecular Weight187.37 g/mol
Exact Mass187.23
IUPAC Nameethane;methane;2-methyl-3,4,5,6-tetrahydro-2H-azepine
SMILESC.CC.CC.CC1CCCCC=N1
InChIInChI=1S/C7H13N.2C2H6.CH4/c1-7-5-3-2-4-6-8-7;2*1-2;/h6-7H,2-5H2,1H3;2*1-2H3;1H4
InChIKeyFVRGEKHZCVSQMP-UHFFFAOYSA-N
XLogP4.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.37
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-methyl-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of ethane;methane;2-methyl-3,4,5,6-tetrahydro-2H-azepine (CID 156845706) is ethane;methane;2-methyl-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for ethane;methane;2-methyl-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for ethane;methane;2-methyl-3,4,5,6-tetrahydro-2H-azepine is C.CC.CC.CC1CCCCC=N1.
What is the InChIKey of ethane;methane;2-methyl-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is FVRGEKHZCVSQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.2C2H6.CH4/c1-7-5-3-2-4-6-8-7;2*1-2;/h6-7H,2-5H2,1H3;2*1-2H3;1H4.
What are the key properties of ethane;methane;2-methyl-3,4,5,6-tetrahydro-2H-azepine?
ethane;methane;2-methyl-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 187.37 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-methyl-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 156845706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).