ethane;3,3,6-trimethyl-2,4-dihydroazepine

C11H21N — CID 142165644

IUPACethane;3,3,6-trimethyl-2,4-dihydroazepine
SMILESCC.CC1=CCC(C)(C)CN=C1
InChIInChI=1S/C9H15N.C2H6/c1-8-4-5-9(2,3)7-10-6-8;1-2/h4,6H,5,7H2,1-3H3;1-2H3
InChIKeyJNGVIGQQVCMFTO-UHFFFAOYSA-N
MW167.30 g/mol
LogP3.46
Rot. Bonds

About ethane;3,3,6-trimethyl-2,4-dihydroazepine

ethane;3,3,6-trimethyl-2,4-dihydroazepine (PubChem CID 142165644) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is ethane;3,3,6-trimethyl-2,4-dihydroazepine.

Molecular Properties

Compound Nameethane;3,3,6-trimethyl-2,4-dihydroazepine
PubChem CID142165644
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Nameethane;3,3,6-trimethyl-2,4-dihydroazepine
SMILESCC.CC1=CCC(C)(C)CN=C1
InChIInChI=1S/C9H15N.C2H6/c1-8-4-5-9(2,3)7-10-6-8;1-2/h4,6H,5,7H2,1-3H3;1-2H3
InChIKeyJNGVIGQQVCMFTO-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;3,3,6-trimethyl-2,4-dihydroazepine?
The IUPAC name of ethane;3,3,6-trimethyl-2,4-dihydroazepine (CID 142165644) is ethane;3,3,6-trimethyl-2,4-dihydroazepine.
What is the SMILES notation for ethane;3,3,6-trimethyl-2,4-dihydroazepine?
The canonical SMILES for ethane;3,3,6-trimethyl-2,4-dihydroazepine is CC.CC1=CCC(C)(C)CN=C1.
What is the InChIKey of ethane;3,3,6-trimethyl-2,4-dihydroazepine?
The InChIKey is JNGVIGQQVCMFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N.C2H6/c1-8-4-5-9(2,3)7-10-6-8;1-2/h4,6H,5,7H2,1-3H3;1-2H3.
What are the key properties of ethane;3,3,6-trimethyl-2,4-dihydroazepine?
ethane;3,3,6-trimethyl-2,4-dihydroazepine has a molecular weight of 167.30 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,3,6-trimethyl-2,4-dihydroazepine is sourced from PubChem (CID 142165644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).