ethane;2-methyl-3H-azepine

C11H21N — CID 162522127

IUPACethane;2-methyl-3H-azepine
SMILESCC.CC.CC1=NC=CC=CC1
InChIInChI=1S/C7H9N.2C2H6/c1-7-5-3-2-4-6-8-7;2*1-2/h2-4,6H,5H2,1H3;2*1-2H3
InChIKeyBXZZLTBCOWUIBC-UHFFFAOYSA-N
MW167.30 g/mol
LogP3.97
Rot. Bonds

About ethane;2-methyl-3H-azepine

ethane;2-methyl-3H-azepine (PubChem CID 162522127) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is ethane;2-methyl-3H-azepine.

Molecular Properties

Compound Nameethane;2-methyl-3H-azepine
PubChem CID162522127
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Nameethane;2-methyl-3H-azepine
SMILESCC.CC.CC1=NC=CC=CC1
InChIInChI=1S/C7H9N.2C2H6/c1-7-5-3-2-4-6-8-7;2*1-2/h2-4,6H,5H2,1H3;2*1-2H3
InChIKeyBXZZLTBCOWUIBC-UHFFFAOYSA-N
XLogP3.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-3H-azepine?
The IUPAC name of ethane;2-methyl-3H-azepine (CID 162522127) is ethane;2-methyl-3H-azepine.
What is the SMILES notation for ethane;2-methyl-3H-azepine?
The canonical SMILES for ethane;2-methyl-3H-azepine is CC.CC.CC1=NC=CC=CC1.
What is the InChIKey of ethane;2-methyl-3H-azepine?
The InChIKey is BXZZLTBCOWUIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.2C2H6/c1-7-5-3-2-4-6-8-7;2*1-2/h2-4,6H,5H2,1H3;2*1-2H3.
What are the key properties of ethane;2-methyl-3H-azepine?
ethane;2-methyl-3H-azepine has a molecular weight of 167.30 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-3H-azepine is sourced from PubChem (CID 162522127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).