6-tert-butyl-2-methyl-3H-azepine

C11H17N — CID 123220382

IUPAC6-tert-butyl-2-methyl-3H-azepine
SMILESCC1=NC=C(C(C)(C)C)C=CC1
InChIInChI=1S/C11H17N/c1-9-6-5-7-10(8-12-9)11(2,3)4/h5,7-8H,6H2,1-4H3
InChIKeyCBFOJWDCENGTHB-UHFFFAOYSA-N
MW163.26 g/mol
LogP3.34
Rot. Bonds

About 6-tert-butyl-2-methyl-3H-azepine

6-tert-butyl-2-methyl-3H-azepine (PubChem CID 123220382) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 6-tert-butyl-2-methyl-3H-azepine.

Molecular Properties

Compound Name6-tert-butyl-2-methyl-3H-azepine
PubChem CID123220382
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name6-tert-butyl-2-methyl-3H-azepine
SMILESCC1=NC=C(C(C)(C)C)C=CC1
InChIInChI=1S/C11H17N/c1-9-6-5-7-10(8-12-9)11(2,3)4/h5,7-8H,6H2,1-4H3
InChIKeyCBFOJWDCENGTHB-UHFFFAOYSA-N
XLogP3.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine
CID 156736954
CID 173322329
CID 173322329
2-tert-butylcyclohexa-1,3-diene;phosphane
CID 159538716
5-tert-butyl-2H-pyran
CID 89425236
2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol
CID 19936951
1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene
CID 142912558
2-tert-butyl-3H-pyrrole;ethane
CID 161446018
2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium
CID 19936950
(2-tert-butylcyclopenta-1,3-dien-1-yl)-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)silane
CID 123492298
4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid
CID 91009279
6-tert-butyl-5-methyl-1H-indene
CID 160824528
ethane;N-methylacetamide;2-methyl-3H-pyrrole
CID 161394735

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-methyl-3H-azepine?
The IUPAC name of 6-tert-butyl-2-methyl-3H-azepine (CID 123220382) is 6-tert-butyl-2-methyl-3H-azepine.
What is the SMILES notation for 6-tert-butyl-2-methyl-3H-azepine?
The canonical SMILES for 6-tert-butyl-2-methyl-3H-azepine is CC1=NC=C(C(C)(C)C)C=CC1.
What is the InChIKey of 6-tert-butyl-2-methyl-3H-azepine?
The InChIKey is CBFOJWDCENGTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-9-6-5-7-10(8-12-9)11(2,3)4/h5,7-8H,6H2,1-4H3.
What are the key properties of 6-tert-butyl-2-methyl-3H-azepine?
6-tert-butyl-2-methyl-3H-azepine has a molecular weight of 163.26 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-methyl-3H-azepine is sourced from PubChem (CID 123220382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).