3,3-dimethyl-6-propan-2-ylazepine

C11H17N — CID 139307686

IUPAC3,3-dimethyl-6-propan-2-ylazepine
SMILESCC(C)C1=CN=CC(C)(C)C=C1
InChIInChI=1S/C11H17N/c1-9(2)10-5-6-11(3,4)8-12-7-10/h5-9H,1-4H3
InChIKeyVWXRSJHFOCYUND-UHFFFAOYSA-N
MW163.26 g/mol
LogP3.19
Rot. Bonds1

About 3,3-dimethyl-6-propan-2-ylazepine

3,3-dimethyl-6-propan-2-ylazepine (PubChem CID 139307686) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 3,3-dimethyl-6-propan-2-ylazepine.

Molecular Properties

Compound Name3,3-dimethyl-6-propan-2-ylazepine
PubChem CID139307686
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name3,3-dimethyl-6-propan-2-ylazepine
SMILESCC(C)C1=CN=CC(C)(C)C=C1
InChIInChI=1S/C11H17N/c1-9(2)10-5-6-11(3,4)8-12-7-10/h5-9H,1-4H3
InChIKeyVWXRSJHFOCYUND-UHFFFAOYSA-N
XLogP3.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-propan-2-ylazepine?
The IUPAC name of 3,3-dimethyl-6-propan-2-ylazepine (CID 139307686) is 3,3-dimethyl-6-propan-2-ylazepine.
What is the SMILES notation for 3,3-dimethyl-6-propan-2-ylazepine?
The canonical SMILES for 3,3-dimethyl-6-propan-2-ylazepine is CC(C)C1=CN=CC(C)(C)C=C1.
What is the InChIKey of 3,3-dimethyl-6-propan-2-ylazepine?
The InChIKey is VWXRSJHFOCYUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-9(2)10-5-6-11(3,4)8-12-7-10/h5-9H,1-4H3.
What are the key properties of 3,3-dimethyl-6-propan-2-ylazepine?
3,3-dimethyl-6-propan-2-ylazepine has a molecular weight of 163.26 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-propan-2-ylazepine is sourced from PubChem (CID 139307686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).