6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine

C17H23N — CID 144703418

IUPAC6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine
SMILESCC1(C)CC=CC(C2=CC=CC(C)(C)N=C2)=CC1
InChIInChI=1S/C17H23N/c1-16(2)10-5-7-14(9-12-16)15-8-6-11-17(3,4)18-13-15/h5-9,11,13H,10,12H2,1-4H3
InChIKeyLQWUYWWRZFQYGU-UHFFFAOYSA-N
MW241.38 g/mol
LogP4.63
Rot. Bonds1

About 6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine

6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine (PubChem CID 144703418) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is 6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine.

Molecular Properties

Compound Name6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine
PubChem CID144703418
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine
SMILESCC1(C)CC=CC(C2=CC=CC(C)(C)N=C2)=CC1
InChIInChI=1S/C17H23N/c1-16(2)10-5-7-14(9-12-16)15-8-6-11-17(3,4)18-13-15/h5-9,11,13H,10,12H2,1-4H3
InChIKeyLQWUYWWRZFQYGU-UHFFFAOYSA-N
XLogP4.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine?
The IUPAC name of 6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine (CID 144703418) is 6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine.
What is the SMILES notation for 6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine?
The canonical SMILES for 6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine is CC1(C)CC=CC(C2=CC=CC(C)(C)N=C2)=CC1.
What is the InChIKey of 6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine?
The InChIKey is LQWUYWWRZFQYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c1-16(2)10-5-7-14(9-12-16)15-8-6-11-17(3,4)18-13-15/h5-9,11,13H,10,12H2,1-4H3.
What are the key properties of 6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine?
6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine has a molecular weight of 241.38 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine is sourced from PubChem (CID 144703418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).