3,6-dimethyl-3,4-dihydro-2H-azepine;ethane

C10H19N — CID 142910918

IUPAC3,6-dimethyl-3,4-dihydro-2H-azepine;ethane
SMILESCC.CC1=CCC(C)CN=C1
InChIInChI=1S/C8H13N.C2H6/c1-7-3-4-8(2)6-9-5-7;1-2/h3,5,8H,4,6H2,1-2H3;1-2H3
InChIKeyWHVNOKPFHXTRGG-UHFFFAOYSA-N
MW153.27 g/mol
LogP3.07
Rot. Bonds

About 3,6-dimethyl-3,4-dihydro-2H-azepine;ethane

3,6-dimethyl-3,4-dihydro-2H-azepine;ethane (PubChem CID 142910918) has the molecular formula C10H19N and a molecular weight of 153.27 g/mol. Its IUPAC name is 3,6-dimethyl-3,4-dihydro-2H-azepine;ethane.

Molecular Properties

Compound Name3,6-dimethyl-3,4-dihydro-2H-azepine;ethane
PubChem CID142910918
Molecular FormulaC10H19N
Molecular Weight153.27 g/mol
Exact Mass153.15
IUPAC Name3,6-dimethyl-3,4-dihydro-2H-azepine;ethane
SMILESCC.CC1=CCC(C)CN=C1
InChIInChI=1S/C8H13N.C2H6/c1-7-3-4-8(2)6-9-5-7;1-2/h3,5,8H,4,6H2,1-2H3;1-2H3
InChIKeyWHVNOKPFHXTRGG-UHFFFAOYSA-N
XLogP3.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.27
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-3,4-dihydro-2H-azepine;ethane?
The IUPAC name of 3,6-dimethyl-3,4-dihydro-2H-azepine;ethane (CID 142910918) is 3,6-dimethyl-3,4-dihydro-2H-azepine;ethane.
What is the SMILES notation for 3,6-dimethyl-3,4-dihydro-2H-azepine;ethane?
The canonical SMILES for 3,6-dimethyl-3,4-dihydro-2H-azepine;ethane is CC.CC1=CCC(C)CN=C1.
What is the InChIKey of 3,6-dimethyl-3,4-dihydro-2H-azepine;ethane?
The InChIKey is WHVNOKPFHXTRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.C2H6/c1-7-3-4-8(2)6-9-5-7;1-2/h3,5,8H,4,6H2,1-2H3;1-2H3.
What are the key properties of 3,6-dimethyl-3,4-dihydro-2H-azepine;ethane?
3,6-dimethyl-3,4-dihydro-2H-azepine;ethane has a molecular weight of 153.27 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-3,4-dihydro-2H-azepine;ethane is sourced from PubChem (CID 142910918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).