1,8,8-trimethyl-4,9-dihydro-2-benzazepine

C13H17N — CID 67715130

IUPAC1,8,8-trimethyl-4,9-dihydro-2-benzazepine
SMILESCC1=C2CC(C)(C)C=CC2=CCC=N1
InChIInChI=1S/C13H17N/c1-10-12-9-13(2,3)7-6-11(12)5-4-8-14-10/h5-8H,4,9H2,1-3H3
InChIKeyJKWUQOOPLGMDGQ-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.65
Rot. Bonds

About 1,8,8-trimethyl-4,9-dihydro-2-benzazepine

1,8,8-trimethyl-4,9-dihydro-2-benzazepine (PubChem CID 67715130) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1,8,8-trimethyl-4,9-dihydro-2-benzazepine.

Molecular Properties

Compound Name1,8,8-trimethyl-4,9-dihydro-2-benzazepine
PubChem CID67715130
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1,8,8-trimethyl-4,9-dihydro-2-benzazepine
SMILESCC1=C2CC(C)(C)C=CC2=CCC=N1
InChIInChI=1S/C13H17N/c1-10-12-9-13(2,3)7-6-11(12)5-4-8-14-10/h5-8H,4,9H2,1-3H3
InChIKeyJKWUQOOPLGMDGQ-UHFFFAOYSA-N
XLogP3.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,8,8-trimethyl-4,9-dihydro-2-benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,8,8-trimethyl-4,9-dihydro-2-benzazepine?
The IUPAC name of 1,8,8-trimethyl-4,9-dihydro-2-benzazepine (CID 67715130) is 1,8,8-trimethyl-4,9-dihydro-2-benzazepine.
What is the SMILES notation for 1,8,8-trimethyl-4,9-dihydro-2-benzazepine?
The canonical SMILES for 1,8,8-trimethyl-4,9-dihydro-2-benzazepine is CC1=C2CC(C)(C)C=CC2=CCC=N1.
What is the InChIKey of 1,8,8-trimethyl-4,9-dihydro-2-benzazepine?
The InChIKey is JKWUQOOPLGMDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-10-12-9-13(2,3)7-6-11(12)5-4-8-14-10/h5-8H,4,9H2,1-3H3.
What are the key properties of 1,8,8-trimethyl-4,9-dihydro-2-benzazepine?
1,8,8-trimethyl-4,9-dihydro-2-benzazepine has a molecular weight of 187.29 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,8-trimethyl-4,9-dihydro-2-benzazepine is sourced from PubChem (CID 67715130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).