2,2-dimethyl-3-benzazepine

C12H13N — CID 90739197

IUPAC2,2-dimethyl-3-benzazepine
SMILESCC1(C)C=c2ccccc2=CC=N1
InChIInChI=1S/C12H13N/c1-12(2)9-11-6-4-3-5-10(11)7-8-13-12/h3-9H,1-2H3
InChIKeyXGDMFPRMCYMPQS-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.11
Rot. Bonds

About 2,2-dimethyl-3-benzazepine

2,2-dimethyl-3-benzazepine (PubChem CID 90739197) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 2,2-dimethyl-3-benzazepine.

Molecular Properties

Compound Name2,2-dimethyl-3-benzazepine
PubChem CID90739197
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name2,2-dimethyl-3-benzazepine
SMILESCC1(C)C=c2ccccc2=CC=N1
InChIInChI=1S/C12H13N/c1-12(2)9-11-6-4-3-5-10(11)7-8-13-12/h3-9H,1-2H3
InChIKeyXGDMFPRMCYMPQS-UHFFFAOYSA-N
XLogP1.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,2-dimethyl-3-benzazepine with MolForge

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

Launch Full Analysis

Related Compounds

7aH-indole
CID 20614426
Diethylideneaniline
CID 70417807
Cycloheptindole
CID 87491806
Bis-propylideneaniline
CID 129791915
2-Fluoro-2,5-dimethylazepine
CID 178157992
2h-Azepine-2-spiro-cyclopropane
CID 129860184
Methylenedibenzoazepine
CID 129872675
N-[1-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]ethanimine
CID 142913457
N-[(3E,5E)-3-ethenyl-6-fluorohexa-3,5-dien-2-yl]prop-2-en-1-imine
CID 144407789
7aH-cyclopenta[b]pyridine
CID 16685899
2H-3-benzazepine
CID 23177331
8,8a-Dihydroquinoline
CID 57104900

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-benzazepine?
The IUPAC name of 2,2-dimethyl-3-benzazepine (CID 90739197) is 2,2-dimethyl-3-benzazepine.
What is the SMILES notation for 2,2-dimethyl-3-benzazepine?
The canonical SMILES for 2,2-dimethyl-3-benzazepine is CC1(C)C=c2ccccc2=CC=N1.
What is the InChIKey of 2,2-dimethyl-3-benzazepine?
The InChIKey is XGDMFPRMCYMPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-12(2)9-11-6-4-3-5-10(11)7-8-13-12/h3-9H,1-2H3.
What are the key properties of 2,2-dimethyl-3-benzazepine?
2,2-dimethyl-3-benzazepine has a molecular weight of 171.24 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-benzazepine is sourced from PubChem (CID 90739197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).