3-methyl-1,2,5a,9a-tetrahydro-3-benzazepine

C11H15N — CID 19040663

IUPAC3-methyl-1,2,5a,9a-tetrahydro-3-benzazepine
SMILESCN1C=CC2C=CC=CC2CC1
InChIInChI=1S/C11H15N/c1-12-8-6-10-4-2-3-5-11(10)7-9-12/h2-6,8,10-11H,7,9H2,1H3
InChIKeyDSQYSNKWQFDSCE-UHFFFAOYSA-N
MW161.25 g/mol
LogP2.19
Rot. Bonds

About 3-methyl-1,2,5a,9a-tetrahydro-3-benzazepine

3-methyl-1,2,5a,9a-tetrahydro-3-benzazepine (PubChem CID 19040663) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 3-methyl-1,2,5a,9a-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-methyl-1,2,5a,9a-tetrahydro-3-benzazepine
PubChem CID19040663
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name3-methyl-1,2,5a,9a-tetrahydro-3-benzazepine
SMILESCN1C=CC2C=CC=CC2CC1
InChIInChI=1S/C11H15N/c1-12-8-6-10-4-2-3-5-11(10)7-9-12/h2-6,8,10-11H,7,9H2,1H3
InChIKeyDSQYSNKWQFDSCE-UHFFFAOYSA-N
XLogP2.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-methyl-1,2,5a,9a-tetrahydro-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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,5a,9a-tetrahydro-3-benzazepine?
The IUPAC name of 3-methyl-1,2,5a,9a-tetrahydro-3-benzazepine (CID 19040663) is 3-methyl-1,2,5a,9a-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-methyl-1,2,5a,9a-tetrahydro-3-benzazepine?
The canonical SMILES for 3-methyl-1,2,5a,9a-tetrahydro-3-benzazepine is CN1C=CC2C=CC=CC2CC1.
What is the InChIKey of 3-methyl-1,2,5a,9a-tetrahydro-3-benzazepine?
The InChIKey is DSQYSNKWQFDSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-12-8-6-10-4-2-3-5-11(10)7-9-12/h2-6,8,10-11H,7,9H2,1H3.
What are the key properties of 3-methyl-1,2,5a,9a-tetrahydro-3-benzazepine?
3-methyl-1,2,5a,9a-tetrahydro-3-benzazepine has a molecular weight of 161.25 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,5a,9a-tetrahydro-3-benzazepine is sourced from PubChem (CID 19040663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).