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

C11H17N — CID 123261193

IUPAC3,6-dimethyl-3-propan-2-ylazepine
SMILESCC1=CN=CC(C)(C(C)C)C=C1
InChIInChI=1S/C11H17N/c1-9(2)11(4)6-5-10(3)7-12-8-11/h5-9H,1-4H3
InChIKeyAZNVQQJNOLJKEL-UHFFFAOYSA-N
MW163.26 g/mol
LogP3.19
Rot. Bonds1

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

3,6-dimethyl-3-propan-2-ylazepine (PubChem CID 123261193) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 3,6-dimethyl-3-propan-2-ylazepine.

Molecular Properties

Compound Name3,6-dimethyl-3-propan-2-ylazepine
PubChem CID123261193
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name3,6-dimethyl-3-propan-2-ylazepine
SMILESCC1=CN=CC(C)(C(C)C)C=C1
InChIInChI=1S/C11H17N/c1-9(2)11(4)6-5-10(3)7-12-8-11/h5-9H,1-4H3
InChIKeyAZNVQQJNOLJKEL-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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Related Compounds

3-(2-Fluoropropan-2-yl)-3-methylazepine
CID 138721121
3,6-ditert-butyl-3H-azepine
CID 10987408
3,5-ditert-butyl-3H-azepine
CID 134891208
3,6-dimethyl-3H-azepine
CID 10103165
3,3,5-Trimethylazepine
CID 68264481
N-[(1E,3Z)-2-tert-butylpenta-1,3-dienyl]methanimine
CID 88536085
(Z,2E)-N,6-dimethyl-2-propylidenehept-3-en-1-imine
CID 88562301
(2Z)-N-ethenyl-3-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-imine
CID 88576624
5-Tert-butyl-3,3-dimethylazepine
CID 89070578
(Z)-2-tert-butyl-N,5-dimethyl-4-methylidenehex-2-en-1-imine
CID 89088982
4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine
CID 89308173
N-(2,4-dimethylpenta-1,3-dienyl)-2,2-dimethylpropan-1-imine
CID 91029542

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-3-propan-2-ylazepine?
The IUPAC name of 3,6-dimethyl-3-propan-2-ylazepine (CID 123261193) is 3,6-dimethyl-3-propan-2-ylazepine.
What is the SMILES notation for 3,6-dimethyl-3-propan-2-ylazepine?
The canonical SMILES for 3,6-dimethyl-3-propan-2-ylazepine is CC1=CN=CC(C)(C(C)C)C=C1.
What is the InChIKey of 3,6-dimethyl-3-propan-2-ylazepine?
The InChIKey is AZNVQQJNOLJKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-9(2)11(4)6-5-10(3)7-12-8-11/h5-9H,1-4H3.
What are the key properties of 3,6-dimethyl-3-propan-2-ylazepine?
3,6-dimethyl-3-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 3,6-dimethyl-3-propan-2-ylazepine is sourced from PubChem (CID 123261193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).