1-(2-tert-butylphenyl)azepine

C16H19N — CID 155115104

IUPAC1-(2-tert-butylphenyl)azepine
SMILESCC(C)(C)c1ccccc1N1C=CC=CC=C1
InChIInChI=1S/C16H19N/c1-16(2,3)14-10-6-7-11-15(14)17-12-8-4-5-9-13-17/h4-13H,1-3H3
InChIKeyBRGCWRUGBKXYPL-UHFFFAOYSA-N
MW225.34 g/mol
LogP4.39
Rot. Bonds1

About 1-(2-tert-butylphenyl)azepine

1-(2-tert-butylphenyl)azepine (PubChem CID 155115104) has the molecular formula C16H19N and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)azepine.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)azepine
PubChem CID155115104
Molecular FormulaC16H19N
Molecular Weight225.34 g/mol
Exact Mass225.15
IUPAC Name1-(2-tert-butylphenyl)azepine
SMILESCC(C)(C)c1ccccc1N1C=CC=CC=C1
InChIInChI=1S/C16H19N/c1-16(2,3)14-10-6-7-11-15(14)17-12-8-4-5-9-13-17/h4-13H,1-3H3
InChIKeyBRGCWRUGBKXYPL-UHFFFAOYSA-N
XLogP4.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)azepine?
The IUPAC name of 1-(2-tert-butylphenyl)azepine (CID 155115104) is 1-(2-tert-butylphenyl)azepine.
What is the SMILES notation for 1-(2-tert-butylphenyl)azepine?
The canonical SMILES for 1-(2-tert-butylphenyl)azepine is CC(C)(C)c1ccccc1N1C=CC=CC=C1.
What is the InChIKey of 1-(2-tert-butylphenyl)azepine?
The InChIKey is BRGCWRUGBKXYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N/c1-16(2,3)14-10-6-7-11-15(14)17-12-8-4-5-9-13-17/h4-13H,1-3H3.
What are the key properties of 1-(2-tert-butylphenyl)azepine?
1-(2-tert-butylphenyl)azepine has a molecular weight of 225.34 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)azepine is sourced from PubChem (CID 155115104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).