2-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine

C18H23N — CID 126536560

IUPAC2-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine
SMILESCC1=NC(C2=CC(C)(C)C=CC=C2)=CC(C)(C)C=C1
InChIInChI=1S/C18H23N/c1-14-9-11-18(4,5)13-16(19-14)15-8-6-7-10-17(2,3)12-15/h6-13H,1-5H3
InChIKeyNEETYYXUMVBDKF-UHFFFAOYSA-N
MW253.39 g/mol
LogP5.01
Rot. Bonds1

About 2-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine

2-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine (PubChem CID 126536560) has the molecular formula C18H23N and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine.

Molecular Properties

Compound Name2-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine
PubChem CID126536560
Molecular FormulaC18H23N
Molecular Weight253.39 g/mol
Exact Mass253.18
IUPAC Name2-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine
SMILESCC1=NC(C2=CC(C)(C)C=CC=C2)=CC(C)(C)C=C1
InChIInChI=1S/C18H23N/c1-14-9-11-18(4,5)13-16(19-14)15-8-6-7-10-17(2,3)12-15/h6-13H,1-5H3
InChIKeyNEETYYXUMVBDKF-UHFFFAOYSA-N
XLogP5.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.39
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine?
The IUPAC name of 2-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine (CID 126536560) is 2-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine.
What is the SMILES notation for 2-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine?
The canonical SMILES for 2-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine is CC1=NC(C2=CC(C)(C)C=CC=C2)=CC(C)(C)C=C1.
What is the InChIKey of 2-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine?
The InChIKey is NEETYYXUMVBDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N/c1-14-9-11-18(4,5)13-16(19-14)15-8-6-7-10-17(2,3)12-15/h6-13H,1-5H3.
What are the key properties of 2-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine?
2-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine has a molecular weight of 253.39 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylcyclohepta-1,4,6-trien-1-yl)-4,4,7-trimethylazepine is sourced from PubChem (CID 126536560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).