3-methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine

C18H23N — CID 126716301

IUPAC3-methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine
SMILESCC(C)C1=CC=CC(C)(C2(C)C=CC=CN=C2)C=C1
InChIInChI=1S/C18H23N/c1-15(2)16-8-7-11-17(3,12-9-16)18(4)10-5-6-13-19-14-18/h5-15H,1-4H3
InChIKeyKJDIEGHYVAHSCA-UHFFFAOYSA-N
MW253.39 g/mol
LogP4.86
Rot. Bonds2

About 3-methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine

3-methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine (PubChem CID 126716301) has the molecular formula C18H23N and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine.

Molecular Properties

Compound Name3-methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine
PubChem CID126716301
Molecular FormulaC18H23N
Molecular Weight253.39 g/mol
Exact Mass253.18
IUPAC Name3-methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine
SMILESCC(C)C1=CC=CC(C)(C2(C)C=CC=CN=C2)C=C1
InChIInChI=1S/C18H23N/c1-15(2)16-8-7-11-17(3,12-9-16)18(4)10-5-6-13-19-14-18/h5-15H,1-4H3
InChIKeyKJDIEGHYVAHSCA-UHFFFAOYSA-N
XLogP4.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine?
The IUPAC name of 3-methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine (CID 126716301) is 3-methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine.
What is the SMILES notation for 3-methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine?
The canonical SMILES for 3-methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine is CC(C)C1=CC=CC(C)(C2(C)C=CC=CN=C2)C=C1.
What is the InChIKey of 3-methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine?
The InChIKey is KJDIEGHYVAHSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N/c1-15(2)16-8-7-11-17(3,12-9-16)18(4)10-5-6-13-19-14-18/h5-15H,1-4H3.
What are the key properties of 3-methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine?
3-methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine has a molecular weight of 253.39 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(1-methyl-4-propan-2-ylcyclohepta-2,4,6-trien-1-yl)azepine is sourced from PubChem (CID 126716301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).